identifier string | canonical_smiles string | standard_inchi string | standard_inchi_key string | name string | iupac_name string | annotation_level string | total_atom_count string | heavy_atom_count string | molecular_weight string | exact_molecular_weight string | molecular_formula string | alogp string | topological_polar_surface_area string | rotatable_bond_count string | hydrogen_bond_acceptors string | hydrogen_bond_donors string | hydrogen_bond_acceptors_lipinski string | hydrogen_bond_donors_lipinski string | lipinski_rule_of_five_violations string | aromatic_rings_count string | qed_drug_likeliness string | formal_charge string | fractioncsp3 string | number_of_minimal_rings string | van_der_walls_volume string | contains_sugar string | contains_ring_sugars string | contains_linear_sugars string | murcko_framework string | np_likeness string | chemical_class string | chemical_sub_class string | chemical_super_class string | direct_parent_classification string | np_classifier_pathway string | np_classifier_superclass string | np_classifier_class string | np_classifier_is_glycoside string | organisms string | collections string | dois string | synonyms string | cas string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CNP0220907.0 | CSC1=CC=CC=C1 | InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | HNKJADCVZUBCPG-UHFFFAOYSA-N | Thioanisole | methylsulfanylbenzene | 5 | 16 | 8 | 124.21 | 124.03467 | C7H8S | 2.41 | 0.00 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0.52 | 0 | 0.14 | 1 | 118.83 | False | False | False | c1ccccc1 | -1.30 | Thiophenols | Thiophenols | Benzenoids | Thiophenols | Shikimates and Phenylpropanoids | False | Ascophyllum nodosum | ChEBI NPs|FooDB|NPASS|UNPD (Universal Natural Products Database) | 10.1046/j.1432-1327.2001.01856.x | (1-Thiaethyl)benzene|(Methylsulfanyl)benzene|(Methylthio)benzene|(Methylthio)benzene, 9CI|1-Phenyl-1-thiaethane|100-68-5|16R|AI3-26832|AKOS000121371|Anisole, thio-|BB4K737YF4|BP-30149|Benzene, (methylthio)-|Butyl(phenyl)sulfide|CHEBI:134281|CHEMBL192899|CS-0015372|D72508|DTXSID8059217|EC 202-878-2|EINECS 202-878-2|EN30... | 100-68-5 | ||
CNP0569271.0 | N#CSO | InChI=1S/CHNOS/c2-1-4-3/h3H | ZCZCOXLLICTZAH-UHFFFAOYSA-N | Hypothiocyanite | hydroxy thiocyanate | 4 | 5 | 4 | 75.09 | 74.97788 | CHNOS | 0.67 | 44.02 | 0 | 3 | 1 | 3 | 1 | 0 | 0 | 0.34 | 0 | 0.00 | 0 | 58.10 | False | False | False | None | -0.27 | Thiocyanates | Thiocyanates | Organosulfur compounds | Thiocyanates | False | Homo sapiens|Rattus norvegicus | ChEBI NPs|FooDB|NPASS|Supernatural3 | (hydroxysulfanyl)formonitrile|64253-39-0|CHEBI:133907|Cyanosulfoxylate|Cyanosulfoxylic acid|DTXSID20276285|Hypothiocyanite|N,6-Didehydro-3,6-dihydro-3-methyl-Adenosine|Nitrilomethane-SO-thioperoxol|OSCN-Hypothiocyanite ion|hydroxy thiocyanate|hypocyanous acid|hypothiocyanous acid | 64253-39-0 | ||||
CNP0381722.0 | CC1=CC=CC2=C(C(=O)O)C=C(O)C=C12 | InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15) | XHCQZAMDSPGKMT-UHFFFAOYSA-N | 3-hydroxy-5-methyl-1-naphthoic acid | 3-hydroxy-5-methyl-naphthalene-1-carboxylic acid | 5 | 25 | 15 | 202.21 | 202.06299 | C12H10O3 | 2.55 | 57.53 | 1 | 2 | 2 | 2 | 2 | 0 | 2 | 0.75 | 0 | 0.08 | 2 | 177.89 | False | False | False | c1ccc2ccccc2c1 | 0.36 | Naphthalenes | Naphthalenecarboxylic acids and derivatives | Benzenoids | Naphthalenecarboxylic acids | Shikimates and Phenylpropanoids | False | Streptomyces sahachiroi | ChEBI NPs|NPASS | 10.1039/b926358f | 3-hydroxy-5-methyl-1-naphthalenecarboxylic acid|C20805|CHEBI:79083|Q27148148|SCHEMBL16432815 | |||
CNP0567193.0 | CN1C=NC=C1C1=C(C2=CNC3=CC=CC=C23)C(=O)NC1=O | InChI=1S/C16H12N4O2/c1-20-8-17-7-12(20)14-13(15(21)19-16(14)22)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3,(H,19,21,22) | WVAGDTBMSZAWPO-UHFFFAOYSA-N | Didemnimide C | 3-(1~{H}-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione | 5 | 34 | 22 | 292.3 | 292.09603 | C16H12N4O2 | 1.47 | 79.78 | 2 | 4 | 2 | 4 | 2 | 0 | 3 | 0.70 | 0 | 0.06 | 4 | 250.30 | False | False | False | N1=C[N]C(=C1)C2=C(c3c[nH]c4ccccc43)CNC2 | 0.11 | Indoles and derivatives | Indoles | Organoheterocyclic compounds | Indoles | Alkaloids | Histidine alkaloids | Imidazole alkaloids | False | Didemnum conchyliatum|Didemnum granulatum | CMNPD|ChEBI NPs|KNApSaCK|Marine Natural Products|UNPD (Universal Natural Products Database)|Wikidata Natural Products | 10.1021/JO961789S|10.1021/NP1008619|10.1021/NP980409Q|10.1039/a804469d | 1H-pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-(1-methyl-1H-imidazol-5-yl)-|3-(1H-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione|CHEBI:67328|CHEMBL1789777|Didemnimide C|InChI=1\/C16H12N4O2\/c1-20-8-17-7-12(20)14-13(15(21)19-16(14)22)10-6-18-11-5-3-2-4-9(10)11\/h2-8,18H,1H3,(H,19,21,22|Q27135785|SCHEMBL7003063 | |
CNP0138269.0 | COC1=CC2=C(C=C1OC)CNCC2 | InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3 | CEIXWJHURKEBMQ-UHFFFAOYSA-N | 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline | 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | 4 | 29 | 14 | 193.25 | 193.11028 | C11H15NO2 | 1.35 | 30.49 | 2 | 3 | 1 | 3 | 1 | 0 | 1 | 0.77 | 0 | 0.46 | 2 | 185.94 | False | False | False | c1ccc2c(c1)CNCC2 | 0.22 | Tetrahydroisoquinolines | Tetrahydroisoquinolines | Organoheterocyclic compounds | Tetrahydroisoquinolines | Alkaloids | Tyrosine alkaloids | Isoquinoline alkaloids | False | Arichanna gaschkevitchii|Artemisia ifranensis|Berberis integerrima|Berberis thunbergii|Carnegiea gigantea|Citrus cavaleriei|Pachycereus militaris|Pachycereus pecten-aboriginum|Pachycereus pecten-arboriginum|Pachycereus pringlei|Pachycereus weberi | ChEBI NPs|InterBioScreen Ltd|KNApSaCK|NPASS|NPEdia|Super Natural II|UNPD (Universal Natural Products Database)|Wikidata Natural Products | 10.1002/JPS.2600690127|10.1007/BF00631016|10.1007/BF02254817|10.1016/0031-9422(80)87036-1|10.1021/AC00279A030|10.1021/NP50016A021|10.1021/NP50021A008 | 1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinoline|1745-07-9|5-21-04-00478 (Beilstein Handbook Reference)|6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline|6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolinehydrochloride|6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline, AldrichCPR|6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|6,7-dimethoxytet... | 1745-07-9 |
CNP0104616.1 | COC1=C2CC[C@@H](O)[C@](CC=C(C)C)(OC)C2=NC2=C1C=CO2 | InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1 | RNZIQNGNLJSLHV-KDOFPFPSSA-N | Haplophyllidine | (7~{R},8~{R})-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5~{H}-furo[2,3-b]quinolin-7-ol | 5 | 46 | 23 | 317.39 | 317.16271 | C18H23NO4 | 3.34 | 64.72 | 4 | 5 | 1 | 5 | 1 | 0 | 2 | 0.88 | 0 | 0.50 | 3 | 293.61 | False | False | False | n1c2occc2cc3c1CCCC3 | 2.43 | Furopyridines | Furopyridines | Organoheterocyclic compounds | Furopyridines | Alkaloids | Anthranilic acid alkaloids | Quinoline alkaloids | False | Almeidea coerulea|Conchocarpus coeruleus|Haplophyllum|Haplophyllum acutifolium|Haplophyllum perforatum | ChEBI NPs|InterBioScreen Ltd|KNApSaCK|Latin America dataset|NPASS|NPEdia|NuBBEDB|Super Natural II|TCMDB-Taiwan (Traditional Chinese Medicine database)|Wikidata Natural Products|ZINC NP | 10.1007/BF00566989|10.1007/BF02323307|10.1016/0031-9422(88)80170-5|10.1590/S0103-50531998000100007 | (7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol|18063-21-3|AC1L9DMK|AKOS015955608|BB_NC-0665|C10692|CHEBI:5618|CHEMBL4779508|DTXSID70332002|Haplophyllidine|MolPort-002-507-183|Q27106826|ZINC00199444 | 18063-21-3 |
CNP0133235.2 | COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(OC)=C1O[C@@H](CO)[C@H](O)C1=CC=C(O)C=C1 | InChI=1S/C26H24O10/c1-33-21-7-14(19-11-18(31)24-17(30)9-16(29)10-20(24)35-19)8-22(34-2)26(21)36-23(12-27)25(32)13-3-5-15(28)6-4-13/h3-11,23,25,27-30,32H,12H2,1-2H3/t23-,25+/m0/s1 | XWGDMVNWFZRSNF-UKILVPOCSA-N | (-)-(7''R,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol | 5,7-dihydroxy-2-[4-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-hydroxyphenyl)ethoxy]-3,5-dimethoxy-phenyl]chromen-4-one | 5 | 60 | 36 | 496.47 | 496.13695 | C26H24O10 | 3.07 | 159.05 | 8 | 10 | 5 | 10 | 5 | 0 | 4 | 0.25 | 0 | 0.19 | 4 | 419.92 | False | False | False | O1c2ccccc2CC=C1c3ccc(OCCc4ccccc4)cc3 | 1.40 | Flavonoids | O-methylated flavonoids | Phenylpropanoids and polyketides | 3'-O-methylated flavonoids | Shikimates and Phenylpropanoids | Lignans | Flavonolignans | False | Bambusa emeiensis|Sinocalamus affinis | ChEBI NPs|NPASS|Wikidata Natural Products | 10.1021/NP200117Y|10.1021/np200117y | (-)-(7''R,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol|2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one|CHEMBL1797780|Q27136111 | |
CNP0083081.1 | C[C@H](CCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=CC=CC=C23)C[C@H]1O | InChI=1S/C28H41NO8/c1-18(11-7-5-3-4-6-8-12-20(30)15-26(32)33)35-28-24(31)16-25(19(2)36-28)37-27(34)22-17-29-23-14-10-9-13-21(22)23/h9-10,13-14,17-20,24-25,28-31H,3-8,11-12,15-16H2,1-2H3,(H,32,33)/t18-,19+,20-,24-,25-,28-/m1/s1 | SUECAIROUVPYHD-JZBHREIRSA-N | ibha#22 | (3~{R},12~{R})-3-hydroxy-12-[(2~{R},3~{R},5~{R},6~{S})-3-hydroxy-5-(1~{H}-indole-3-carbonyloxy)-6-methyl-tetrahydropyran-2-yl]oxy-tridecanoic acid | 2 | 78 | 37 | 519.64 | 519.28322 | C28H41NO8 | 4.55 | 138.31 | 15 | 7 | 4 | 7 | 4 | 1 | 2 | 0.20 | 0 | 0.64 | 3 | 491.17 | True | True | False | O1CCCC(OCc2c[nH]c3ccccc32)C1 | 1.08 | Fatty Acyls | Fatty acids and conjugates | Lipids and lipid-like molecules | Long-chain fatty acids | Fatty acids | Fatty acyl glycosides | Ascarosides | True | ChEBI NPs | (3R,12R)-12-[[3,6-Dideoxy-4-O-(1H-indol-3-ylcarbonyl)-I+\/--L-arabino-hexopyranosyl]oxy]-3-hydroxytridecanoic acid|1355683-28-1|3R-hydroxy-12R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid|CHEBI:79356|DTXSID401108471|Q27148404 | |||
CNP0082073.0 | CC(C)(C1=CC=CC=C1O)C1=CC=CC=C1O | InChI=1S/C15H16O2/c1-15(2,11-7-3-5-9-13(11)16)12-8-4-6-10-14(12)17/h3-10,16-17H,1-2H3 | MQXNNWDXHFBFEB-UHFFFAOYSA-N | 7559-72-0 | 2-[1-(2-hydroxyphenyl)-1-methyl-ethyl]phenol | 5 | 33 | 17 | 228.29 | 228.11503 | C15H16O2 | 3.42 | 40.46 | 2 | 2 | 2 | 2 | 2 | 0 | 2 | 0.83 | 0 | 0.20 | 2 | 214.74 | False | False | False | c1ccc(cc1)Cc2ccccc2 | 0.11 | Benzene and substituted derivatives | Diphenylmethanes | Benzenoids | Diphenylmethanes | False | Homo sapiens | ChEBI NPs|NPASS | 10.1038/ncomms9994 | 2,2'-(propane-2,2-diyl)diphenol|2,2'-isopropylidenediphenol|2,2-Bis(2-hydroxyphenyl)propane|2-[2-(2-hydroxyphenyl)propan-2-yl]phenol|AKOS030253223|CHEBI:131348|DB-260255|DTXSID90341939|Phenol, 2,2'-(1-methylethylidene)bis-|Q27225108|SCHEMBL584830|isopropylidenediphenol | ||||
CNP0306487.1 | CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1 | InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,5... | QPLUQODTAQYAFC-FVBCJJOCSA-N | epichlicin | 3-[(3~{S},6~{S},9~{S},12~{S},15~{R},18~{S},22~{R},25~{S})-3,12,18-tris(2-amino-2-oxo-ethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,24-octaoxo-22-undecyl-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide | 3 | 148 | 74 | 1043.19 | 1042.54475 | C48H74N12O14 | -3.47 | 436.83 | 22 | 14 | 13 | 14 | 13 | 3 | 1 | 0.05 | 0 | 0.63 | 3 | 959.87 | False | False | False | c1ccc(cc1)CC2NCCNCCCNCC3N(CCNCCNCCNCCNC2)CCC3 | 0.75 | Polypeptides | Polypeptides | Organic Polymers | Polypeptides | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Epichloe typhina | ChEBI NPs|NPAtlas|Super Natural II|Wikidata Natural Products | 10.1271/BBB.60700|10.1271/bbb.60700 | 3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(2-amino-2-oxoethyl)-10-(4-hydroxybenzyl)-19-(hydroxymethyl)-1,5,8,11,14,17,20,23-octaoxo-3-undecylhexacosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22]octaazacyclopentacosin-16-yl]propanamide|CHEBI:65849|CHEMBL4876814|Epichlicin|Q27134343 | |
CNP0489838.1 | COC1=CC=CC2=C1C=CN2CC(=O)N1CC2C[C@@H](C1)CN1C2=CC=C([N+](=O)[O-])C1=O | InChI=1S/C22H22N4O5/c1-31-20-4-2-3-18-16(20)7-8-23(18)13-21(27)24-10-14-9-15(12-24)17-5-6-19(26(29)30)22(28)25(17)11-14/h2-8,14-15H,9-13H2,1H3/t14-,15?/m0/s1 | ONHLVODYGJVFBR-MLCCFXAWSA-N | AKOS032454967 | (9~{S})-11-[2-(4-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one | 2 | 53 | 31 | 422.44 | 422.15902 | C22H22N4O5 | 2.37 | 99.61 | 4 | 7 | 0 | 7 | 0 | 0 | 3 | 0.47 | 0 | 0.36 | 5 | 359.92 | False | False | False | c1ccc2c(c1)ccn2CCN3CC4C5=CC=CCN5CC(C3)C4 | -1.29 | Lupin alkaloids | Cytisine and derivatives | Alkaloids and derivatives | Cytisine and derivatives | Alkaloids | Lysine alkaloids | Pyridine alkaloids | False | InterBioScreen Ltd|Supernatural3 | (5S)-3-[(4-METHOXY-1H-INDOL-1-YL)ACETYL]-9-NITRO-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE|11-[2-(4-methoxy-1H-indol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.0\u00b2,?]trideca-2,4-dien-6-one | |||
CNP0203547.1 | CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)O1 | InChI=1S/C30H52O4/c1-25(2)21-10-15-29(7)24(27(21,5)13-11-22(25)32)20(31)17-19-18(9-14-28(19,29)6)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21?,22-,23-,24?,27-,28+,29+,30+/m0/s1 | VGALEQRDKRZJFD-SCIWNQGSSA-N | AKOS030503832 | (3~{S},8~{R},10~{S},11~{R},13~{R},14~{R},17~{S})-17-[(2~{R},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-diol | 2 | 86 | 34 | 476.74 | 476.38656 | C30H52O4 | 5.71 | 69.92 | 2 | 4 | 3 | 4 | 3 | 1 | 0 | 0.48 | 0 | 1.00 | 5 | 476.92 | False | False | False | O1CCCC1C2CCC3C2CCC4C5CCCCC5CCC43 | 3.16 | Steroids and steroid derivatives | Hydroxysteroids | Lipids and lipid-like molecules | Hydroxysteroids | Terpenoids | Triterpenoids | Dammarane and Protostane triterpenoids | False | InterBioScreen Ltd | ||||
CNP0322156.1 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=CC(OCC(=O)N[C@@H](CSCC3=CC=CC=C3)C(=O)O)=CC=C12 | InChI=1S/C29H27NO6S/c1-19-23-13-12-22(15-26(23)36-29(34)24(19)14-20-8-4-2-5-9-20)35-16-27(31)30-25(28(32)33)18-37-17-21-10-6-3-7-11-21/h2-13,15,25H,14,16-18H2,1H3,(H,30,31)(H,32,33)/t25-/m0/s1 | XDWFPOZICRATHJ-VWLOTQADSA-N | (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-benzylsulfanylpropanoic acid | (2~{R})-2-[[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-benzylsulfanyl-propanoic acid | 2 | 64 | 37 | 517.6 | 517.15591 | C29H27NO6S | 4.57 | 105.84 | 11 | 6 | 2 | 6 | 2 | 1 | 4 | 0.28 | 0 | 0.21 | 4 | 454.22 | False | False | False | O(c1ccc2C=C(COc2c1)Cc3ccccc3)CCNCCSCc4ccccc4 | -0.45 | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Organic acids and derivatives | N-acyl-alpha amino acids | Shikimates and Phenylpropanoids | Coumarins | Simple coumarins | False | InterBioScreen Ltd|NPEdia|Super Natural II | (R)-2-(2-((3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)-3-(benzylthio)propanoic acid|AKOS030503170|BDBM50540215|CHEMBL4645323|NPD11375|S-benzyl-N-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-cysteine|STL531417 | |||
CNP0232870.1 | CCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCC2=CC=CC=C2)[C@@H]1NC(C)=O)C(=O)OCCCCCCCCCCCCCCCCC | InChI=1S/C60H105N3O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-71-53(66)42-41-51(59(70)72-44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)63-57(68)47(3)61-58(69)48(4)74-56-54(62-49(5)65)60(75-52(45-64)55(56)67)73-46-50-39-35-34-36-40-50/h34-36,39-40,47-48,51-52,54-56,60,64,67H,6-33,37-38,41-46H2,1-5H3,(H,61,69)... | LLOQKXJUMRHOKQ-RKIVKHRJSA-N | STL564391 | diheptadecyl (2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioate | 2 | 180 | 75 | 1060.51 | 1059.76983 | C60H105N3O12 | 11.16 | 208.05 | 47 | 12 | 5 | 12 | 5 | 3 | 1 | 0.03 | 0 | 0.82 | 2 | True | True | False | O(Cc1ccccc1)C2OCCCC2 | 0.41 | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Organic acids and derivatives | Peptides | True | InterBioScreen Ltd | AKOS030488642|diheptadecyl (2R)-2-{[(2R)-2-{[(2S)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioate (non-prefer | |||||||
CNP0393571.1 | CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC1=NC2=CC=CC=C2N1CCCOC1=CC=CC=C1Cl | InChI=1S/C30H34ClN3O9S/c1-17(35)32-26-28(42-20(4)38)27(41-19(3)37)25(16-40-18(2)36)43-29(26)44-30-33-22-11-6-7-12-23(22)34(30)14-9-15-39-24-13-8-5-10-21(24)31/h5-8,10-13,25-29H,9,14-16H2,1-4H3,(H,32,35)/t25-,26-,27-,28-,29+/m1/s1 | WBAYQUFJSAUADP-JPHCZMGXSA-N | AKOS032437993 | [(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3,4-diacetoxy-6-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate | 2 | 78 | 44 | 648.13 | 647.17043 | C30H34ClN3O9S | 3.91 | 144.28 | 12 | 12 | 1 | 12 | 1 | 2 | 3 | 0.17 | 0 | 0.43 | 4 | 553.64 | False | False | False | n1c2ccccc2n(c1SC3OCCCC3)CCCOc4ccccc4 | -0.38 | Benzimidazoles | Benzimidazoles | Organoheterocyclic compounds | Benzimidazoles | True | InterBioScreen Ltd|Super Natural II | |||||||
CNP0393450.0 | CC(=O)NC1=CC=CC(NC(=O)COC2=CC=CC3=C2C=CN3)=C1 | InChI=1S/C18H17N3O3/c1-12(22)20-13-4-2-5-14(10-13)21-18(23)11-24-17-7-3-6-16-15(17)8-9-19-16/h2-10,19H,11H2,1H3,(H,20,22)(H,21,23) | ZNUYUPYDEOLMHT-UHFFFAOYSA-N | STL519286 | ~{N}-(3-acetamidophenyl)-2-(1~{H}-indol-4-yloxy)acetamide | 2 | 41 | 24 | 323.35 | 323.12699 | C18H17N3O3 | 3.14 | 83.22 | 5 | 3 | 3 | 3 | 3 | 0 | 3 | 0.67 | 0 | 0.11 | 3 | 288.30 | False | False | False | O(c1cccc2[nH]ccc12)CCNc3ccccc3 | -1.34 | Benzene and substituted derivatives | Anilides | Benzenoids | Acetanilides | Alkaloids | Anthranilic acid alkaloids | False | InterBioScreen Ltd|NPEdia | AKOS032439523|N-[3-(acetylamino)phenyl]-2-(1H-indol-4-yloxy)acetamide|NPD9257 | ||||
CNP0247575.0 | CC1=C(C2=CC=CC=C2)C2=CC3=C(OC(=O)C(CCC(=O)NCCCC(=O)O)=C3C)C(C)=C2O1 | InChI=1S/C27H27NO6/c1-15-19(11-12-22(29)28-13-7-10-23(30)31)27(32)34-25-16(2)26-21(14-20(15)25)24(17(3)33-26)18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,28,29)(H,30,31) | XYPLPZRAHYLCSB-UHFFFAOYSA-N | STL514812 | 4-[3-(2,5,9-trimethyl-7-oxo-3-phenyl-furo[3,2-g]chromen-6-yl)propanoylamino]butanoic acid | 2 | 61 | 34 | 461.51 | 461.18384 | C27H27NO6 | 5.05 | 109.75 | 8 | 5 | 2 | 5 | 2 | 1 | 4 | 0.28 | 0 | 0.30 | 4 | 416.58 | False | False | False | o1cc(-c2ccccc2)c3cc4C=CCOc4cc13 | -0.33 | Benzofurans | Phenylbenzofurans | Organoheterocyclic compounds | Phenylbenzofurans | Shikimates and Phenylpropanoids | Coumarins | Furocoumarins | False | InterBioScreen Ltd|Super Natural II | 4-(3-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanamido)butanoic acid|AKOS030503001 | |||
CNP0485841.1 | COC1=CC(C(=O)N/C(=C/C2=CC=CC=C2)C(=O)O)=CC(OC)=C1OC | InChI=1S/C19H19NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,23)/b14-9+ | PVKXMGUXMCAGJM-NTEUORMPSA-N | 0 | 45 | 26 | 357.36 | 357.12124 | C19H19NO6 | 2.57 | 94.09 | 7 | 5 | 2 | 5 | 2 | 0 | 2 | 0.74 | 0 | 0.16 | 2 | 318.30 | False | False | False | c1ccc(cc1)C=CNCc2ccccc2 | -0.46 | Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | False | Supernatural3 | |||||||||||
CNP0335664.2 | CN(C)CCO[C@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1 | OJFSXZCBGQGRNV-MRXNPFEDSA-N | (R)-carbinoxamine | 2-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]-~{N},~{N}-dimethyl-ethanamine | 3 | 39 | 20 | 290.79 | 290.11859 | C16H19ClN2O | 3.40 | 25.36 | 6 | 3 | 0 | 3 | 0 | 0 | 2 | 0.82 | 0 | 0.31 | 2 | False | False | False | n1ccccc1Cc2ccccc2 | -1.33 | Benzene and substituted derivatives | Benzylethers | Benzenoids | Benzylethers | Alkaloids | Nicotinic acid alkaloids | Pyridine alkaloids | False | Super Natural II | (+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine|(+)-carbinoxamine|(R)-(+)-carbinoxamine|2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine; maleic acid|2-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine|40R0UN508P|59811-40-4|A822512|CAS-3505-38-2|CHEBI:59328|CHEMBL1552819|Ca... | 59811-40-4|3505-38-2 | |||
CNP0219534.2 | CC1=CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C | InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-23,25H,9-10,12-18H2,1-8H3/t20-,21+,22-,23+,25+,27-,28-,29+,30+/m1/s1 | CJRZLPSJKBMUPM-UIFSYISPSA-N | (4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{S},8~{a}~{S},12~{S},12~{a}~{S},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-1,2,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydropicen-3-one | 1 | 79 | 31 | 424.71 | 424.37052 | C30H48O | 8.23 | 17.07 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0.36 | 0 | 0.90 | 5 | False | False | False | C1=CCC2C(C1)CCC3C2CCC4C5CCCCC5CCC43 | 3.21 | Prenol lipids | Triterpenoids | Lipids and lipid-like molecules | Taraxastane, ursane, and bauerane triterpenoids | Terpenoids | Triterpenoids | Lupane triterpenoids | False | Super Natural II | ||||||
CNP0553787.1 | C=C(C)CN1C(N/N=C/C2=CC=C(O)C(OCC)=C2)=NC2=C1C(=O)N(C)C(=O)N2C | InChI=1S/C20H24N6O4/c1-6-30-15-9-13(7-8-14(15)27)10-21-23-19-22-17-16(26(19)11-12(2)3)18(28)25(5)20(29)24(17)4/h7-10,27H,2,6,11H2,1,3-5H3,(H,22,23)/b21-10+ | WMIXOQQBMYMTOZ-UFFVCSGVSA-N | 0 | 54 | 30 | 412.45 | 412.1859 | C20H24N6O4 | 1.56 | 115.67 | 7 | 10 | 2 | 10 | 2 | 0 | 3 | 0.35 | 0 | 0.30 | 3 | 368.89 | False | False | False | N(=Cc1ccccc1)NC2=NC=3NCNCC3[N]2 | -1.24 | Alkaloids | Pseudoalkaloids | Purine alkaloids | False | Supernatural3 | ||||||||||
CNP0569822.1 | C=CC(C)(O)CC/C=C(/C)C(=O)OC1C(C)OC(OC(C)(C=C)CC/C=C(/CO)C(=O)OC2CC3(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(O)C1O | InChI=1S/C96H152O45/c1-16-91(11,123)26-18-20-39(3)78(120)135-73-41(5)128-85(71(118)66(73)113)141-92(12,17-2)27-19-21-43(33-97)79(121)133-55-32-96(88(122)140-87-77(65(112)59(106)48(35-99)131-87)139-84-72(119)75(137-83-70(117)62(109)58(105)47(34-98)129-83)74(42(6)127-84)136-82-68(115)60(107)49(36-100)130-82)45(30-89(55,7... | KVQWKAYXWSDOEQ-DQDULWNZSA-N | 0 | 293 | 141 | 2026.23 | 2024.96056 | C96H152O45 | -5.03 | 702.87 | 33 | 45 | 24 | 45 | 24 | 3 | 0 | 0.01 | 0 | 0.87 | 13 | 1785.56 | True | True | False | O(CCCC=CCOC1CCC2C3=CCC4C(CCC5CC(OC6OC(COC7OCCCC7OC8OCCCC8)CCC6)CCC54)C3CCC2(COC9OCCCC9OC%10OCC(OC%11OCCC%11)C(OC%12OCCCC%12)C%10)C1)C%13OCCCC%13 | 1.87 | Terpenoids | Triterpenoids | Oleanane triterpenoids | True | Archidendron ellipticum | Supernatural3|Wikidata Natural Products | 10.1016/S0968-0896(97)00098-9|10.1080/10826079708002712 | ||||||||
CNP0296595.2 | O=C(O)C1=CC=CC=C1C(=O)NCC[C@H](C1=CC=CC=C1)C1=CC=CO1 | InChI=1S/C21H19NO4/c23-20(17-9-4-5-10-18(17)21(24)25)22-13-12-16(19-11-6-14-26-19)15-7-2-1-3-8-15/h1-11,14,16H,12-13H2,(H,22,23)(H,24,25)/t16-/m1/s1 | OXOZTHCAZFOPJR-MRXNPFEDSA-N | 2-[[(3~{R})-3-(2-furyl)-3-phenyl-propyl]carbamoyl]benzoic acid | 1 | 45 | 26 | 349.39 | 349.13141 | C21H19NO4 | 3.93 | 79.54 | 7 | 3 | 2 | 3 | 2 | 0 | 3 | 0.68 | 0 | 0.14 | 3 | False | False | False | o1cccc1C(c2ccccc2)CCNCc3ccccc3 | -0.83 | Benzene and substituted derivatives | Benzoic acids and derivatives | Benzenoids | Benzamides | Alkaloids | False | Super Natural II | ||||||||
CNP0608409.1 | CCCC[C@@H](C=C[C@@H]1OC(=O)C=C[C@@H]1OOC(C)=O)OOC(C)=O | InChI=1S/C16H22O8/c1-4-5-6-13(23-21-11(2)17)7-8-14-15(24-22-12(3)18)9-10-16(19)20-14/h7-10,13-15H,4-6H2,1-3H3/t13-,14-,15-/m0/s1 | FQTXFKRBQWDMPS-KKUMJFAQSA-N | 0 | 46 | 24 | 342.34 | 342.13147 | C16H22O8 | 1.94 | 97.36 | 9 | 8 | 0 | 8 | 0 | 0 | 0 | 0.27 | 0 | 0.56 | 1 | 311.19 | False | False | False | O1CC=CCC1 | 2.18 | False | Hyptis H. pectinata | Nat-UV DB | 10.1021/acs.jnatprod.8b00908 | |||||||||||
CNP0395026.2 | O=CC1=CC=CN1C[C@H]1CCCO1 | InChI=1S/C10H13NO2/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1,3,5,8,10H,2,4,6-7H2/t10-/m1/s1 | SXUBDVNYZHNQCW-SNVBAGLBSA-N | (R)-1-((Tetrahydrofuran-2-yl)methyl)-1H-pyrrole-2-carbaldehyde | 1-[[(2~{R})-tetrahydrofuran-2-yl]methyl]pyrrole-2-carbaldehyde | 2 | 26 | 13 | 179.22 | 179.09463 | C10H13NO2 | 1.48 | 31.23 | 3 | 3 | 0 | 3 | 0 | 0 | 1 | 0.66 | 0 | 0.50 | 2 | False | False | False | O1CCCC1Cn2cccc2 | -0.82 | Organooxygen compounds | Carbonyl compounds | Organic oxygen compounds | Aryl-aldehydes | Alkaloids | False | Super Natural II | |||||||
CNP0304458.1 | C=C1C[C@@H](O)[C@@H](O)C(=C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 | InChI=1S/C26H36O9/c1-13(2)10-22(33-16(5)27)25(34-17(6)28)20-12-32-26(35-18(7)29)23-15(4)11-21(30)24(31)14(3)8-9-19(20)23/h10,12,19,21-26,30-31H,3-4,8-9,11H2,1-2,5-7H3/t19-,21-,22+,23+,24+,25-,26-/m1/s1 | KBKLBYIJUCULTB-UMPBZRBBSA-N | Asterolaurin C | [(1~{R},4~{a}~{S},8~{S},9~{R},11~{a}~{R})-4-[(1~{R},2~{S})-1,2-diacetoxy-4-methyl-pent-3-enyl]-8,9-dihydroxy-7,11-dimethylene-1,4~{a},5,6,8,9,10,11~{a}-octahydrocyclonona[c]pyran-1-yl] acetate | 5 | 71 | 35 | 492.57 | 492.23593 | C26H36O9 | 2.87 | 128.59 | 6 | 9 | 2 | 9 | 2 | 0 | 0 | 0.33 | 0 | 0.58 | 2 | 457.25 | False | False | False | O1C=CC2CCCCCCCC2C1 | 2.87 | Prenol lipids | Monoterpenoids | Lipids and lipid-like molecules | Bicyclic monoterpenoids | Terpenoids | Diterpenoids | Xenicane diterpenoids | True | Asterospicularia laurae | CMNPD|KNApSaCK|NPASS|Wikidata Natural Products | 10.1021/NP900231E|10.1039/c005001f | Asterolaurin C|CHEMBL1088451 | |
CNP0345733.3 | C=C1C(=O)O[C@@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@H]12 | InChI=1S/C20H24O6/c1-5-13(10-21)19(23)25-15-9-20(4)16(26-20)7-6-11(2)8-14-17(15)12(3)18(22)24-14/h5-8,14-17,21H,3,9-10H2,1-2,4H3/b7-6-,11-8-,13-5+/t14-,15-,16-,17-,20-/m1/s1 | CZSTYEIDMJXCBS-JXXGBJDISA-N | [(1~{S},2~{R},4~{R},6~{R},7~{Z},9~{Z},11~{R})-4,9-dimethyl-14-methylene-13-oxo-5,12-dioxatricyclo[9.3.0.0^{4,6}]tetradeca-7,9-dien-2-yl] (~{E})-2-(hydroxymethyl)but-2-enoate | 1 | 50 | 26 | 360.41 | 360.15729 | C20H24O6 | 2.00 | 85.36 | 3 | 6 | 1 | 6 | 1 | 0 | 0 | 0.47 | 0 | 0.50 | 3 | False | False | False | O1CCC2CCC3OC3C=CC=CC12 | 3.55 | Prenol lipids | Terpene lactones | Lipids and lipid-like molecules | Germacranolides and derivatives | Terpenoids | Sesquiterpenoids | Germacrane sesquiterpenoids | False | Liatris acidota | Super Natural II|Wikidata Natural Products | 10.1016/0031-9422(83)83036-2 | ||||
CNP0075909.3 | O=C(O)C1=CC(/C=C/N2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1 | InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+ | JGRJFJIJVQCUMW-OWOJBTEDSA-N | 0 | 63 | 39 | 548.46 | 548.12784 | C24H24N2O13 | -1.15 | 247.64 | 8 | 12 | 8 | 12 | 8 | 3 | 2 | 0.19 | 0 | 0.33 | 4 | 446.76 | True | True | False | n1ccc(cc1)C=CN2c3ccc(OC4OCCCC4)cc3CC2 | 1.17 | Alkaloids | Tyrosine alkaloids | Betalain alkaloids | True | Beta vulgaris|Lepismium warmingianum|Opuntia ficus-indica|Phytolacca bogotensis|Portulaca grandiflora|Schlumbergera truncata | Wikidata Natural Products | 10.1016/0031-9422(86)80100-5|10.1016/S0031-9422(00)83046-0|10.1016/S0031-9422(00)84728-7|10.1515/ZNC-2001-5-604 | ||||||||
CNP0360960.5 | C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2OC3=CC(CCCCC)=C(C(=O)O)C(O)=C3[C@@H]12 | InChI=1S/C22H30O5/c1-5-6-7-8-13-11-15-18(19(23)16(13)21(24)25)17-14(12(2)3)9-10-22(4,26)20(17)27-15/h11,14,17,20,23,26H,2,5-10H2,1,3-4H3,(H,24,25)/t14-,17+,20-,22-/m0/s1 | OQCOBNKTUMOOHJ-RSGMMRJUSA-N | 0 | 57 | 27 | 374.48 | 374.20932 | C22H30O5 | 4.40 | 86.99 | 6 | 4 | 3 | 4 | 3 | 0 | 1 | 0.51 | 0 | 0.59 | 3 | 357.14 | False | False | False | O1c2ccccc2C3CCCCC13 | 2.45 | Polyketides | Meroterpenoids | Cannabinoids | False | Cannabis sativa | Wikidata Natural Products | 10.1021/NP50008A001 | ||||||||
CNP0194163.5 | CC(C=CC=CC(C)=C/C=C/C(C)=C/C=C1/C(C)=CC(=O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=CC(=O)CC1(C)C | InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11?,16-12?,19-13+,20-14?,29-17?,30-18?,31-21+,32-22?,37-23-,38-24? | VWXMLZQUDPCJPL-LHIZMBSHSA-N | 0 | 92 | 42 | 562.84 | 562.38108 | C40H50O2 | 10.74 | 34.14 | 9 | 2 | 0 | 2 | 0 | 2 | 0 | 0.26 | 0 | 0.35 | 2 | 580.16 | False | False | False | C(C=CC=CC=CC=CC=C1C=CCCC1)=CC=CC=CC=CC=C2C=CCCC2 | 1.08 | Terpenoids | Carotenoids (C40) | Carotenoids (C40, ε-ε) | False | Taxus baccata | Wikidata Natural Products | 10.1002/CBER.19330660609 | ||||||||
CNP0132052.1 | C=C1C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1 | InChI=1S/C11H16O7/c1-5-2-6(4-16-5)17-11-10(15)9(14)8(13)7(3-12)18-11/h2,7-15H,1,3-4H2/t7-,8-,9+,10-,11-/m1/s1 | YFLYYNILOZPVCQ-KAMPLNKDSA-N | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-methylidene-2H-furan-3-yl)oxy]oxane-3,4,5-triol | 0 | 34 | 18 | 260.24 | 260.0896 | C11H16O7 | -1.77 | 108.61 | 3 | 7 | 4 | 7 | 4 | 0 | 0 | 0.48 | 0 | 0.64 | 2 | 222.32 | True | True | False | O1CC=C(OC2OCCCC2)C1 | 2.34 | True | Morus alba | Wikidata Natural Products | 10.1016/J.CCLET.2010.02.016 | ||||||||||
CNP0220934.17 | O=C(C=CC1=CC=C(O)C(O)=C1)OC1C[C@@](OC(=O)C=CC2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19?,20?,23?,25-/m1/s1 | YDDUMTOHNYZQPO-HNVAYXLOSA-N | 0 | 61 | 37 | 516.46 | 516.12678 | C25H24O12 | 1.03 | 211.28 | 7 | 11 | 7 | 11 | 7 | 3 | 2 | 0.16 | 0 | 0.24 | 3 | 433.27 | False | False | False | O(CC=Cc1ccccc1)C2CCCC(OCC=Cc3ccccc3)C2 | 1.67 | Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | Cinnamic acids and derivatives | False | Echinacea angustifolia | Wikidata Natural Products | 10.1201/B10413-53 | ||||||||
CNP0133215.1 | CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@]4(C)O[C@@H]4C)[C@@H]4C[C@H]2OC[C@H]34)C2=CC=CC=C21 | InChI=1S/C21H24N2O4/c1-11-20(2,27-11)18-12-8-17-21(9-15(22-18)13(12)10-26-17)14-6-4-5-7-16(14)23(25-3)19(21)24/h4-7,11-13,15,17H,8-10H2,1-3H3/t11-,12-,13+,15+,17-,20+,21+/m1/s1 | YTLNWRIGWUSICE-ZIRUSHBQSA-N | 0 | 51 | 27 | 368.43 | 368.17361 | C21H24N2O4 | 2.26 | 63.66 | 2 | 5 | 0 | 5 | 0 | 0 | 1 | 0.75 | 0 | 0.62 | 7 | 329.47 | False | False | False | N1=C(C2OC2)C3CC4OCC3C1CC54c6ccccc6NC5 | 2.25 | False | Gelsemium elegans | Wikidata Natural Products | 10.1016/J.TET.2011.05.026 | |||||||||||
CNP0150494.2 | C/C=C1/CN2CC[C@@]34C(=O)[C@@H]2CC1[C@]3(C(=O)OC)C=NC1=CC=CC=C14 | InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-12-21(20,19(25)26-2)15(13)10-17(23)18(20)24/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15?,17-,20+,21-/m0/s1 | NOEROADCEPGVQJ-NLFDVTNXSA-N | methyl (1~{S},10~{R},12~{E},18~{S})-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.0^{1,10}.0^{2,7}.0^{14,18}]nonadeca-2,4,6,8-tetraene-10-carboxylate | methyl (1~{S},10~{R},12~{E},18~{S})-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.0^{1,10}.0^{2,7}.0^{14,18}]nonadeca-2,4,6,8-tetraene-10-carboxylate | 1 | 48 | 26 | 350.42 | 350.16304 | C21H22N2O3 | 2.42 | 58.97 | 1 | 5 | 0 | 5 | 0 | 0 | 1 | 0.58 | 0 | 0.48 | 5 | False | False | False | N1=CC2C3CCN4CCC2(c5ccccc15)CC4C3 | 1.57 | Quinolines and derivatives | Benzoquinolines | Organoheterocyclic compounds | Phenanthridines and derivatives | Alkaloids | Tryptophan alkaloids | Corynanthe type | False | Super Natural II | |||||
CNP0183989.2 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCC3=CC=CS3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1=CC=CC=C1 | InChI=1S/C27H36N2O3S/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32)/t17-,18+,21+,22-,23+,24-,27-/m0/s1 | BCXNNZVWIZGZFB-XPLLTLKCSA-N | ~{N}-[(1~{S},2~{S},4~{a}~{S},7~{R},8~{S},8~{a}~{S})-8-hydroxy-1,4~{a}-dimethyl-7-[(1~{S})-1-methyl-2-oxo-2-(2-thienylmethylamino)ethyl]decalin-2-yl]benzamide | 1 | 69 | 33 | 468.66 | 468.24466 | C27H36N2O3S | 4.62 | 78.43 | 6 | 4 | 3 | 4 | 3 | 0 | 2 | 0.58 | 0 | 0.56 | 4 | False | False | False | s1cccc1CNCCC2CCC3CCC(NCc4ccccc4)CC3C2 | -0.50 | Prenol lipids | Sesquiterpenoids | Lipids and lipid-like molecules | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids | Terpenoids | False | Super Natural II|ZINC NP | ||||||||
CNP0382529.0 | COC1=CC(C2=NC(C(=O)NC3CCCCC3)=CC3=C2NC2=CC=CC=C23)=CC(OC)=C1OC | InChI=1S/C27H29N3O4/c1-32-22-13-16(14-23(33-2)26(22)34-3)24-25-19(18-11-7-8-12-20(18)29-25)15-21(30-24)27(31)28-17-9-5-4-6-10-17/h7-8,11-15,17,29H,4-6,9-10H2,1-3H3,(H,28,31) | PKFHHOMWBPKTET-UHFFFAOYSA-N | SMR000650623 | ~{N}-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide | 2 | 63 | 34 | 459.55 | 459.21581 | C27H29N3O4 | 5.47 | 85.47 | 6 | 5 | 2 | 5 | 2 | 1 | 4 | 0.40 | 0 | 0.33 | 5 | 418.86 | False | False | False | n1c(cc2c3ccccc3[nH]c2c1-c4ccccc4)CNC5CCCCC5 | -0.27 | Harmala alkaloids | Harmala alkaloids | Alkaloids and derivatives | Harmala alkaloids | Alkaloids | Tryptophan alkaloids | Carboline alkaloids | False | InterBioScreen Ltd | AB00863967-06|AKOS030502053|CHEMBL1407109|HMS2269D14|MLS001140583|MLS003901522|N-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9H-beta-carboline-3-carboxamide|STL515307 | |||
CNP0171255.8 | CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3O | InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1 | NNFJPOSVDKIWPO-SQQIDDSLSA-N | [1-[(1~{S},2~{R},3~{S},4~{R},7~{S},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]-1-methyl-ethyl] acetate | 1 | 105 | 47 | 662.86 | 662.403 | C37H58O10 | 3.69 | 144.14 | 4 | 10 | 4 | 10 | 4 | 1 | 0 | 0.26 | 0 | 0.97 | 8 | True | True | False | O1CCCCC1OC2CCC34CC54CCC6C(CC78OCC(O7)CCC68)C5CCC3C2 | 3.20 | Steroids and steroid derivatives | Steroidal glycosides | Lipids and lipid-like molecules | Cucurbitacin glycosides | Terpenoids | Triterpenoids | Cucurbitane triterpenoids | True | Super Natural II|TCMDB-Taiwan (Traditional Chinese Medicine database) | ||||||
CNP0275826.1 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O | InChI=1S/C36H56N8O11/c1-18(2)13-24(40-29(48)17-39-31(49)23(37)16-28(38)47)32(50)41-25(15-21-8-10-22(46)11-9-21)35(53)44-12-6-7-27(44)33(51)43-30(20(5)45)34(52)42-26(36(54)55)14-19(3)4/h8-11,18-20,23-27,30,45-46H,6-7,12-17,37H2,1-5H3,(H2,38,47)(H,39,49)(H,40,48)(H,41,50)(H,42,52)(H,43,51)(H,54,55)/t20-,23+,24+,25+,26+,2... | SVCGBGNBENNURF-DIUOGALASA-N | (2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2,4-diamino-4-oxo-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoic acid | 1 | 111 | 55 | 776.89 | 776.40685 | C36H56N8O11 | -2.26 | 312.68 | 21 | 11 | 10 | 11 | 10 | 3 | 1 | 0.06 | 0 | 0.61 | 2 | False | False | False | c1ccc(cc1)CCCN2CCCC2 | 0.03 | Polypeptides | Polypeptides | Organic Polymers | Polypeptides | Amino acids and Peptides | Oligopeptides | Linear peptides | False | Phytolacca americana | Super Natural II|Wikidata Natural Products | 10.1271/BBB1961.54.3301 | ||||
CNP0226282.3 | O=C1C[C@@H](O)[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45C4=CC=CC=C4N1[C@@H]25)C[C@@H]3CCO | InChI=1S/C21H26N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-4,12-13,16-17,19-20,24-25H,5-11H2/t12-,13-,16+,17-,19-,20-,21+/m0/s1 | SBHBRKPHBFFIFF-NNOYXXMUSA-N | (1~{R},11~{R},12~{R},13~{S},14~{R},19~{S},21~{S})-11-hydroxy-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6-trien-9-one | 1 | 52 | 26 | 354.45 | 354.19434 | C21H26N2O3 | 1.13 | 64.01 | 2 | 4 | 2 | 4 | 2 | 0 | 1 | 0.84 | 0 | 0.67 | 6 | False | False | False | c1ccc2c(c1)N3CCCC4C5CCN6CCC2(C6C5)C34 | 2.46 | Strychnos alkaloids | Strychnos alkaloids | Alkaloids and derivatives | Strychnos alkaloids | Alkaloids | Tryptophan alkaloids | Strychnos type | False | Super Natural II | ||||||
CNP0312398.2 | CCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)OC | InChI=1S/C58H78N8O15/c1-9-14-45(69)59-42(29-36-17-21-38(67)22-18-36)51(72)61-41(57(78)80-8)25-27-46(70)63-49-34(6)81-58(79)48(33(5)10-2)64-53(74)44(31-35-15-12-11-13-16-35)65(7)56(77)50(32(3)4)66-47(71)28-26-40(55(66)76)60-52(73)43(62-54(49)75)30-37-19-23-39(68)24-20-37/h11-13,15-24,32-34,40-44,47-50,67-68,71H,9-10,14,... | LLRIWFOSYFXMLM-MWEAAMNXSA-N | Micropeptin 88 F | methyl (2~{S})-5-[[(2~{S},5~{S},8~{S},11~{R},12~{S},15~{S},18~{S},21~{R})-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-2-isopropyl-4,11-dimethyl-8-[(1~{S})-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2~{S})-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]... | 2 | 159 | 81 | 1127.3 | 1126.55866 | C58H78N8O15 | 1.57 | 328.51 | 19 | 15 | 9 | 15 | 9 | 3 | 3 | 0.08 | 0 | 0.52 | 5 | False | False | False | O1CCNCC(NCCN2CCCC(NCC(NCC(NCCCCNCCCc3ccccc3)C1)Cc4ccccc4)C2)Cc5ccccc5 | 0.91 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Cyclic depsipeptides | Amino acids and Peptides | Oligopeptides | Ahp-containing cyclodepsipeptides | False | Microcystis aeruginosa | Super Natural II|Wikidata Natural Products | 10.1016/S0040-4020(98)00242-7 | CHEMBL556531 | ||
CNP0232220.2 | COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C | InChI=1S/C38H62O12/c1-18-14-22(29(48-19(2)39)33(5,6)46-9)50-38(45)27(18)34(7)12-13-37-17-36(37)11-10-24(49-30-26(43)25(42)21(41)16-47-30)32(3,4)23(36)15-20(40)28(37)35(34,8)31(38)44/h18,20-31,40-45H,10-17H2,1-9H3/t18-,20+,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1 | BWHFQBGPXVQAEL-CSBUWQRJSA-N | [(1~{S})-2-methoxy-2-methyl-1-[(1~{S},4~{R},5~{R},6~{R},8~{R},10~{R},11~{R},12~{S},13~{R},14~{S},16~{R},18~{S},21~{R})-10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]propyl] aceta... | 1 | 112 | 50 | 710.9 | 710.42413 | C38H62O12 | 2.27 | 184.60 | 6 | 12 | 6 | 12 | 6 | 3 | 0 | 0.17 | 0 | 0.97 | 7 | True | True | False | O1CCCCC1OC2CCC34CC54CCC6C7CCCOC7CC6C5CCC3C2 | 2.85 | Steroids and steroid derivatives | Steroidal glycosides | Lipids and lipid-like molecules | Cucurbitacin glycosides | Terpenoids | Triterpenoids | Cycloartane triterpenoids | True | Actaea simplex|Cimicifuga simplex | Super Natural II|Wikidata Natural Products | 10.1248/CPB.44.2078 | ||||
CNP0307187.3 | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 | InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-24,30H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,27-,28+,29-/m0/s1 | PZDUAWZXRQLIQU-XNYUJKQWSA-N | 94Y272OK5Z | (3~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-10,13,14-trimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol | 3 | 80 | 30 | 414.72 | 414.38617 | C29H50O | 8.17 | 20.23 | 5 | 1 | 1 | 1 | 1 | 1 | 0 | 0.45 | 0 | 0.93 | 4 | False | False | False | C12=C(CCC3CCCCC13)C4CCCC4CC2 | 3.04 | Steroids and steroid derivatives | Ergostane steroids | Lipids and lipid-like molecules | Ergosterols and derivatives | Terpenoids | Steroids | Cholestane steroids | False | Super Natural II | 14-METHYL ERGOST-8-EN-3-OL, (3.BETA.,5.ALPHA.)-|14-Methyl ergost-8-en-3-ol, (3beta,5alpha)-|14.ALPHA.-METHYL-5.ALPHA.-ERGOST-8-EN-3.BETA.-OL|14.alpha.-Methyl-5.alpha.-ergosten-8-3.beta.-ol|14alpha-Methyl-5alpha-ergost-8-en-3beta-ol|14alpha-Methyl-delta8-ergostenol|33860-48-9|5.alpha.-Ergost-8-en-3.beta.-ol, 14-methyl-|... | 33860-48-9 | |||
CNP0423464.2 | CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O | InChI=1S/C35H48N6O8/c1-19(2)15-25-31(45)38-27(17-23-11-13-24(43)14-12-23)33(47)41-29(20(3)4)34(48)36-18-28(44)40-30(21(5)42)35(49)39-26(32(46)37-25)16-22-9-7-6-8-10-22/h6-14,19-21,25-27,29-30,42-43H,15-18H2,1-5H3,(H,36,48)(H,37,46)(H,38,45)(H,39,49)(H,40,44)(H,41,47)/t21-,25+,26+,27+,29+,30+/m1/s1 | KPSXARSAIADXNN-VJBMBCGISA-N | 0 | 97 | 49 | 680.8 | 680.35336 | C35H48N6O8 | -0.19 | 215.06 | 8 | 8 | 8 | 8 | 8 | 2 | 2 | 0.19 | 0 | 0.49 | 3 | 631.02 | False | False | False | c1ccc(cc1)CC2NCCNCCNCCNCC(NCCNC2)Cc3ccccc3 | 1.19 | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Lotus pedunculatus|Lotus uliginosus|Stellaria dichotoma | Wikidata Natural Products | 10.1016/0040-4020(95)00974-4|10.1016/0960-894X(95)00406-J|10.1016/S0031-9422(97)00198-2 | ||||||||
CNP0273271.8 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCC4=CC=CC=C4OC)[C@H]3C[C@H]12 | InChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,18-20,22,25H,1,6-7,10-15H2,2-3H3/t18-,19+,20-,22-,24-/m1/s1 | LYFSZLNQEISTTA-IFJBLMCRSA-N | (3~{R},3~{a}~{R},4~{a}~{R},8~{a}~{R},9~{a}~{R})-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8~{a}-methyl-5-methylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydro-3~{H}-benzo[f]benzofuran-2-one | 1 | 61 | 28 | 383.53 | 383.24604 | C24H33NO3 | 4.14 | 47.56 | 6 | 4 | 1 | 4 | 1 | 0 | 1 | 0.46 | 0 | 0.63 | 4 | False | False | False | O1CC(CNCCc2ccccc2)C3CC4CCCCC4CC13 | 1.35 | Prenol lipids | Terpene lactones | Lipids and lipid-like molecules | Eudesmanolides, secoeudesmanolides, and derivatives | Terpenoids | Sesquiterpenoids | Eudesmane sesquiterpenoids | False | Super Natural II | ||||||
CNP0284843.1 | CCC[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C | InChI=1S/C30H50O7/c1-4-5-17(2)20-9-11-30(35)22-7-6-18-14-19(36-26-25(34)24(33)23(32)21(15-31)37-26)8-10-28(18)16-29(22,28)13-12-27(20,30)3/h17-26,31-35H,4-16H2,1-3H3/t17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+/m1/s1 | DKIUPYQQKPBTAW-QJRAMRGSSA-N | 0 | 87 | 37 | 522.72 | 522.35565 | C30H50O7 | 3.14 | 119.61 | 6 | 7 | 5 | 7 | 5 | 1 | 0 | 0.34 | 0 | 1.00 | 6 | 501.11 | True | False | O1CCCCC1OC2CCC34CC54CCC6CCCC6C5CCC3C2 | 3.09 | Terpenoids | Steroids | Cholane steroids | True | Celtis australis | Wikidata Natural Products | 10.1002/HLCA.201000229 | |||||||||
CNP0341039.3 | CC[C@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(=C1C)OC(=O)C1=CC(OC)=CC=C12 | InChI=1S/C28H29NO7S/c1-6-17(3)25(29-37(32,33)20-10-7-16(2)8-11-20)28(31)35-24-14-13-22-21-12-9-19(34-5)15-23(21)27(30)36-26(22)18(24)4/h7-15,17,25,29H,6H2,1-5H3/t17-,25+/m0/s1 | HSYVSTOKIURTQV-SSOJOUAXSA-N | (8-methoxy-4-methyl-6-oxo-benzo[c]chromen-3-yl) (2~{R},3~{S})-3-methyl-2-(p-tolylsulfonylamino)pentanoate | 1 | 66 | 37 | 523.61 | 523.16647 | C28H29NO7S | 4.87 | 111.91 | 8 | 7 | 1 | 7 | 1 | 1 | 4 | 0.15 | 0 | 0.29 | 4 | False | False | False | O(c1ccc-2c(OCc3ccccc23)c1)CCNSc4ccccc4 | -0.61 | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Organic acids and derivatives | Isoleucine and derivatives | Shikimates and Phenylpropanoids | Coumarins | Simple coumarins | False | Super Natural II | ||||||
CNP0262714.5 | CC(C)[C@H]1/C=C/[C@@](C)(O)C/C=C/[C@@]2(C)CC[C@@H](O2)[C@@](C)(O)CC1 | InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4)13-9-17(23-19)20(5,22)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17+,18-,19-,20-/m0/s1 | ZHPHIMPBIIBNTQ-WUKDQICBSA-N | (1~{R},2~{S},5~{S},6~{E},8~{S},10~{E},12~{R})-5-isopropyl-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadeca-6,10-diene-2,8-diol | 1 | 57 | 23 | 322.49 | 322.25079 | C20H34O3 | 3.99 | 49.69 | 1 | 3 | 2 | 3 | 2 | 0 | 0 | 0.72 | 0 | 0.80 | 2 | False | False | False | O1C2C=CCCC=CCCCCC1CC2 | 2.98 | Prenol lipids | Sesquiterpenoids | Lipids and lipid-like molecules | Sesquiterpenoids | Terpenoids | Diterpenoids | Cembrane diterpenoids | False | Super Natural II | ||||||
CNP0064520.1 | O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CC1 | InChI=1S/C23H24N2O6/c26-22(14-6-7-14)25-18-12-28-21-19(13-29-20(18)21)31-23(27)24-15-8-10-17(11-9-15)30-16-4-2-1-3-5-16/h1-5,8-11,14,18-21H,6-7,12-13H2,(H,24,27)(H,25,26)/t18-,19+,20+,21+/m0/s1 | MWGBRFBMLWHEFA-DOIPELPJSA-N | [(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-(cyclopropanecarbonylamino)-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-(4-phenoxyphenyl)carbamate | 1 | 55 | 31 | 424.45 | 424.16344 | C23H24N2O6 | 3.09 | 95.12 | 6 | 6 | 2 | 6 | 2 | 0 | 2 | 0.74 | 0 | 0.39 | 5 | False | False | False | O(c1ccccc1)c2ccc(cc2)NCOC3COC4C3OCC4NCC5CC5 | -0.81 | Benzene and substituted derivatives | Diphenylethers | Benzenoids | Diphenylethers | False | Super Natural II|ZINC NP | |||||||||
CNP0196029.0 | O=C(CCC(=O)OCC1=CC=CC=C1)OCC1=CC=CC=C1 | InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2 | ODBOBZHTGBGYCK-UHFFFAOYSA-N | DIBENZYL SUCCINATE | dibenzyl butanedioate | 3 | 40 | 22 | 298.34 | 298.12051 | C18H18O4 | 3.25 | 52.60 | 7 | 4 | 0 | 4 | 0 | 0 | 2 | 0.74 | 0 | 0.22 | 2 | False | False | False | O(Cc1ccccc1)CCCCOCc2ccccc2 | -0.17 | Benzene and substituted derivatives | Benzyloxycarbonyls | Benzenoids | Benzyloxycarbonyls | Shikimates and Phenylpropanoids | False | Super Natural II|UNPD (Universal Natural Products Database) | 103-43-5|?DIBENZYL SUCCINATE|A896465|AI3-02762|AKOS015969321|AMY3761|AS-65262|BUTANEDIOIC ACID, 1,4-BIS(PHENYLMETHYL) ESTER|Butanedioic acid, bis(phenylmethyl) ester|C07332|CHEBI:3058|CK14UG55AV|CS-0335619|DB-254405|DTXSID9074434|Dibenzyl succinate, (Succinic acid dibenzyl ester); Succinic acid dibenzyl ester; Buta... | 103-43-5 | |||||
CNP0347875.4 | CCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C | InChI=1S/C28H51N3O7/c1-7-8-9-10-11-12-13-14-15-18(4)24-19(5)25(34)30-22(17(2)3)26(35)31-23(20(6)33)27(36)29-21(16-32)28(37)38-24/h17-24,32-33H,7-16H2,1-6H3,(H,29,36)(H,30,34)(H,31,35)/t18-,19+,20-,21-,22-,23-,24+/m1/s1 | PVAWVKQDYYTSIE-RDLBHHLTSA-N | (3~{R},6~{R},9~{R},12~{S},13~{S})-6-[(1~{R})-1-hydroxyethyl]-3-(hydroxymethyl)-9-isopropyl-12-methyl-13-[(1~{R})-1-methylundecyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone | 1 | 89 | 38 | 541.73 | 541.3727 | C28H51N3O7 | 2.20 | 154.06 | 13 | 7 | 5 | 7 | 5 | 1 | 0 | 0.18 | 0 | 0.86 | 1 | False | False | False | O1CCNCCNCCNCCC1 | 1.83 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Cyclic depsipeptides | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Super Natural II|ZINC NP | ||||||
CNP0098206.1 | CCNCC1=C[C@@]2(C)CC[C@@H]1[C@]1(O[C@H]3C[C@@]4(O)C5=CC(=O)[C@@H]6[C@H]7C8=CC(O)=CC(O)=C8CC[C@@H]8C[C@@]5(CC[C@]4(C)[C@H]3[C@]1(O)CCO)[C@@]6(C)C[C@H](OCCCO)[C@@]87O)[C@@H](O)[C@H]2C | InChI=1S/C49H69NO11/c1-6-50-25-27-21-42(3)11-10-32(27)49(41(56)26(42)2)46(57,14-16-52)40-35(61-49)23-47(58)36-20-34(55)39-38-31-18-29(53)19-33(54)30(31)9-8-28-22-45(36,13-12-43(40,47)4)44(39,5)24-37(48(28,38)59)60-17-7-15-51/h18-21,26,28,32,35,37-41,50-54,56-59H,6-17,22-25H2,1-5H3/t26-,28-,32+,35+,37+,38-,39-,40+,41+,4... | BGBZQYQCFQWSFC-DBQYVVHWSA-N | (1~{S},1'~{R},2'~{S},3~{R},3'~{S},5'~{S},12~{S},13~{R},14~{S},16~{S},17~{R},21~{S},23~{S},25~{S},26~{R},27~{R},28~{R})-6'-(ethylaminomethyl)-3',7,9,13,21,26-hexahydroxy-26-(2-hydroxyethyl)-14-(3-hydroxypropoxy)-1',2',16,28-tetramethyl-spiro[24-oxaoctacyclo[14.14.0.0^{1,20}.0^{3,13}.0^{6,11}.0^{12,17}.0^{21,28}.0^{23,27... | 1 | 130 | 61 | 848.09 | 847.48706 | C49H69NO11 | 3.93 | 209.40 | 9 | 12 | 9 | 12 | 9 | 3 | 1 | 0.13 | 0 | 0.78 | 12 | False | False | False | O1C2CC3C4=CCC5C6c7ccccc7CCC8CC4(CCC3C2CC19CCC%10C=CC9CC%10)C5CCC86 | 2.49 | Prenol lipids | Triterpenoids | Lipids and lipid-like molecules | Triterpenoids | Terpenoids | Steroids | Ergostane steroids | False | Super Natural II|TCMDB-Taiwan (Traditional Chinese Medicine database) | ||||||
CNP0349987.8 | CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O | InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23-,27+,28-,29-,30+/m1/s1 | BVJDDPRBYGBPKD-FUJPJQPKSA-N | (1~{R},4~{R},5~{R},8~{S},10~{R},13~{R},14~{R},17~{R},18~{S},19~{R})-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-23-one | 1 | 81 | 33 | 456.71 | 456.36035 | C30H48O3 | 6.76 | 46.53 | 0 | 3 | 1 | 3 | 1 | 1 | 0 | 0.41 | 0 | 0.97 | 6 | False | False | False | O1CC23CCCC1C3C4CCC5C6CCCCC6CCC5C4CC2 | 3.07 | Prenol lipids | Triterpenoids | Lipids and lipid-like molecules | Oleanane triterpenoids | Terpenoids | Triterpenoids | Oleanane triterpenoids | False | Super Natural II | ||||||
CNP0507372.2 | COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=C(O[C@@H](C)C(=O)NC4=CC=C(NC(C)=O)C=C4)C=C3C3=C1C2=NC=C3 | InChI=1S/C31H26N4O6/c1-16(30(37)34-19-7-5-18(6-8-19)33-17(2)36)41-20-9-11-24-23(15-20)21-13-14-32-27-22-10-12-25(39-3)29(40-4)26(22)31(38)35(24)28(21)27/h5-16H,1-4H3,(H,33,36)(H,34,37)/t16-/m0/s1 | XNUPDBTXULRSTE-INIZCTEOSA-N | (2~{S})-~{N}-(4-acetamidophenyl)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide | 1 | 67 | 41 | 550.57 | 550.18523 | C31H26N4O6 | 4.97 | 120.26 | 7 | 8 | 2 | 8 | 2 | 1 | 6 | 0.27 | 0 | 0.16 | 6 | False | False | False | n1ccc2c3cc(OCCNc4ccccc4)ccc3n5c2c1-c6ccccc6C5 | -0.70 | Indolonaphthyridine alkaloids | Indolonaphthyridine alkaloids | Alkaloids and derivatives | Indolonaphthyridine alkaloids | Alkaloids | Tryptophan alkaloids | Carboline alkaloids | False | Super Natural II | ||||||
CNP0345857.2 | CC(=O)/C=C/[C@H]1[C@@H](C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C | InChI=1S/C24H40O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-6,11,13-23,26-31H,7-10H2,1-4H3/b6-5+/t11-,13-,14-,15+,16+,17-,18+,19-,20+,21+,22-,23+/m0/s1 | OBECEYKERBWXFA-IXMZUDNXSA-N | (E)-4-[(1R,4S,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]but-3-en-2-one | 0 | 75 | 35 | 504.57 | 504.25706 | C24H40O11 | -1.15 | 175.37 | 7 | 11 | 6 | 11 | 6 | 3 | 0 | 0.23 | 0 | 0.88 | 3 | 458.60 | True | True | False | O1CCCCC1OCC2OC(OC3CCCCC3)CCC2 | 2.37 | Terpenoids | Apocarotenoids | Megastigmanes | True | Alangium premnifolium | Wikidata Natural Products | 10.1248/CPB.43.754 | |||||||
CNP0256138.3 | C=C1C(=O)O[C@@H]2[C@H]1C(=O)[C@H]1O[C@@]1(C)[C@]1(OC(=O)C(C)=CC)CC=C(CO)[C@H]21 | InChI=1S/C20H22O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,12-13,15-16,21H,3,7-8H2,1-2,4H3/t12-,13-,15-,16-,19-,20+/m1/s1 | IPFKLTPOAQBHJC-HLXKJDNFSA-N | 0 | 49 | 27 | 374.39 | 374.13655 | C20H22O7 | 1.01 | 102.43 | 3 | 7 | 1 | 7 | 1 | 0 | 0 | 0.34 | 0 | 0.55 | 4 | 328.86 | False | False | O1CCC2CC3OC3C4CC=CC4C12 | 2.99 | Terpenoids | Sesquiterpenoids | Germacrane sesquiterpenoids | False | Eupatorium perfoliatum | Wikidata Natural Products | 10.1016/0031-9422(77)80107-6 | |||||||||
CNP0326806.1 | C[C@H]1OC(O[C@@H]2C(CO)O[C@@](O)(OCC3O[C@@](O)(OC(=O)[C@@H]4CC(C)(C)CC5=C6C=CC7[C@@]8(C)CC[C@H](O[C@]9(O)OC(CO)[C@@H](O)C(O)[C@@H]9O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CCC54)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O | InChI=1S/C54H86O25/c1-22-33(57)36(60)39(63)46(73-22)74-41-28(20-56)76-52(69,44(67)40(41)64)72-21-29-35(59)38(62)43(66)54(71,77-29)79-45(68)25-18-47(2,3)17-24-23(25)11-15-50(7)26(24)9-10-31-49(6)14-13-32(48(4,5)30(49)12-16-51(31,50)8)78-53(70)42(65)37(61)34(58)27(19-55)75-53/h9-10,22-23,25,27-44,46,55-67,69-71H,11-21H2,... | ZEWOIAUBFARIND-WXHBLRKFSA-N | [(2~{R},3~{S},5~{S})-2,3,4,5-tetrahydroxy-6-[[(2~{S},3~{S},5~{S})-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (4~{R},6~{a}~{S},6~{b}~{R},10~{S},12~{a}~{S})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1... | 4 | 165 | 79 | 1135.26 | 1134.54582 | C54H86O25 | -3.27 | 414.59 | 11 | 25 | 16 | 25 | 16 | 3 | 0 | 0.05 | 0 | 0.91 | 9 | True | True | False | O1CCCCC1OC2COC(OCC3OC(OCC4CCCC5=C6C=CC7C(CCC8CC(OC9OCCCC9)CCC87)C6CCC54)CCC3)CC2 | 1.95 | Prenol lipids | Terpene glycosides | Lipids and lipid-like molecules | Diterpene glycosides | Terpenoids | Triterpenoids | Oleanane triterpenoids | True | Oreopanax guatemalensis | ANPDB|NANPDB (Natural Products from Northern African Sources)|Wikidata Natural Products | 10.1016/S0031-9422(02)00058-4|10.1016/s0031-9422(02)00058-4 | 3-O-beta-D-glucopyranosyl 3beta-hydroxy olean-11,13(18)-dien-28-oic acid 28-O-[alpha-L-rhamnopyranosyl-(1\u21924)-beta-D-glucopyranosyl-(1\u21926)-beta-D-glucopyranosyl]ester | |||
CNP0611327.0 | COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(OC(=O)C=CC4=CC=C(O)C(OC)=C4)C3O)C(O)C(O)C2O)=CC=C1O | InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)27(40)28(41)31(46-23)49-32(15-34)30(42)29(22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3 | GNBXTYXDRRSLMJ-UHFFFAOYSA-N | 0 | 87 | 49 | 694.64 | 694.2109 | C32H38O17 | -1.44 | 260.59 | 13 | 17 | 8 | 17 | 8 | 3 | 2 | 0.09 | 0 | 0.44 | 4 | 588.08 | True | True | False | O(CC=Cc1ccccc1)CC2OC(OC3OCC(OCC=Cc4ccccc4)C3)CCC2 | 1.42 | Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | Cinnamic acids and derivatives | True | Artemisia annua | Wikidata Natural Products | 10.4268/CJCMM20142423 | ||||||||
CNP0258697.1 | CCCC/C=C\C#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O | InChI=1S/C24H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h6-7,22-23H,3-5,12-21H2,1-2H3/b7-6-/t22-,23+/m1/s1 | LDAWMCULWDOTLF-HFGQRXBSSA-N | (3R,5S)-5-(methoxymethyl)-3-[(Z)-octadec-13-en-9,11-diynyl]oxolan-2-one | 0 | 63 | 27 | 372.55 | 372.26645 | C24H36O3 | 5.44 | 35.53 | 13 | 3 | 0 | 3 | 0 | 1 | 0 | 0.25 | 0 | 0.71 | 1 | 394.22 | False | False | False | O1CCCC1 | 2.24 | Polyketides | Linear polyketides | Acetogenins | False | Cananga brandisiana | Wikidata Natural Products | 10.1016/J.PHYTOCHEM.2011.05.013 | |||||||
CNP0412974.0 | CC(C)C(=O)NCC1=C2CCN(C)C(=O)C2=C(O)C2=C1OCO2 | InChI=1S/C16H20N2O5/c1-8(2)15(20)17-6-10-9-4-5-18(3)16(21)11(9)12(19)14-13(10)22-7-23-14/h8,19H,4-7H2,1-3H3,(H,17,20) | ISCSHZATKIVUQB-UHFFFAOYSA-N | STL523858 | ~{N}-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-2-methyl-propanamide | 2 | 43 | 23 | 320.35 | 320.13722 | C16H20N2O5 | 1.02 | 88.10 | 3 | 5 | 2 | 5 | 2 | 0 | 1 | 0.87 | 0 | 0.50 | 3 | 285.18 | False | False | False | O1c2cc3c(cc2OC1)CCNC3 | 0.51 | Isoquinolines and derivatives | Isoquinolones and derivatives | Organoheterocyclic compounds | Isoquinolones and derivatives | Alkaloids | False | InterBioScreen Ltd | AKOS030486263|N-[(4-hydroxy-6-methyl-5-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-2-methylpropanamide | |||||
CNP0183809.4 | COC1=C(O)C(OC)=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(=O)C2=C1O | InChI=1S/C22H22O13/c1-31-19-13(27)11-14(28)21(35-22-15(29)12(26)10(25)6-33-22)17(7-3-4-8(23)9(24)5-7)34-18(11)20(32-2)16(19)30/h3-5,10,12,15,22-27,29-30H,6H2,1-2H3/t10-,12+,15+,22-/m1/s1 | QAQUOCKHGMWZDP-DJRGGGKPSA-N | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-3-[(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one | 1 | 57 | 35 | 494.41 | 494.10604 | C22H22O13 | 0.12 | 208.74 | 5 | 13 | 7 | 13 | 7 | 2 | 3 | 0.24 | 0 | 0.32 | 4 | True | True | False | O1c2ccccc2CC(OC3OCCCC3)=C1c4ccccc4 | 2.01 | Flavonoids | Flavonoid glycosides | Phenylpropanoids and polyketides | Flavonoid-3-O-glycosides | Shikimates and Phenylpropanoids | Flavonoids | Flavonols | True | Super Natural II | |||||
CNP0581134.2 | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1... | InChI=1S/C135H205N37O38S6/c1-13-68(8)105-129(205)145-56-101(181)150-90-61-212-211-60-89-111(187)144-54-99(179)148-80(42-43-102(182)183)114(190)158-87(58-174)120(196)162-93-64-215-213-62-91(161-121(197)88(59-175)159-122(90)198)123(199)153-77(33-22-24-44-136)112(188)156-84(53-98(139)178)117(193)151-78(34-23-25-45-137)115... | WGVRHEXYCJCYCS-CMYGWODQSA-N | Cycloviolin D | 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,91-dibenzyl-64,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67,70-dimethyl-3,6,9,12,... | 0 | 421 | 216 | 3146.75 | 3144.35705 | C135H205N37O38S6 | -12.33 | 1173.76 | 36 | 46 | 40 | 46 | 40 | 3 | 3 | 0.01 | 0 | 0.62 | 10 | 2794.26 | False | False | False | S1SCC2NCCNCC3NCCNCCNCCNCCNCCNCCNCC4NCC5N(CCNCC(NCCNCC(NCCNCCNCCNCC(NCC6N(CCC6)CC(NCCNCCNCCNCC(NCC(NCCNCCNCCNCCNC2)CSSC4)Cc7ccccc7)Cc8ccccc8)CSSC3)C1)Cc9ccccc9)CCC5 | 0.54 | Amino acids and Peptides | Oligopeptides | RiPPs-Lanthipeptides | False | Leonia cymosa|Palicourea condensata|Palicourea lasiantha | Wikidata Natural Products | 10.1021/JO990952R|10.1021/NP000372L | |3-((1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-22,91-dibenzyl-64,76,88-tris((2S)-butan-2-yl)-31-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-28,46-bis(2-h... | |||||
CNP0114775.1 | C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]43C)(C2)[C@@H]1OC(C)=O | InChI=1S/C28H38O9/c1-13-18-9-20(34-14(2)29)24-27(8)22(36-16(4)31)10-21(35-15(3)30)26(6,7)23(27)19(33)12-28(24,11-18)25(13)37-17(5)32/h18,20-25H,1,9-12H2,2-8H3/t18-,20+,21+,22+,23-,24+,25-,27-,28+/m1/s1 | HJVZODUKGZYRNN-ULMPZENDSA-N | [(1~{S},4~{R},6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},15~{R})-6,8,15-triacetoxy-5,5,9-trimethyl-14-methylene-3-oxo-11-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecanyl] acetate | 1 | 75 | 37 | 518.6 | 518.25158 | C28H38O9 | 3.32 | 122.27 | 4 | 9 | 0 | 9 | 0 | 1 | 0 | 0.31 | 0 | 0.75 | 4 | False | False | False | C1CCC2C(C1)CCC34CCC(CCC23)C4 | 2.74 | Prenol lipids | Diterpenoids | Lipids and lipid-like molecules | Kaurane diterpenoids | Terpenoids | Diterpenoids | Kaurane and Phyllocladane diterpenoids | False | Isodon inflexus | Super Natural II|Wikidata Natural Products | 10.1016/0031-9422(89)80128-1 | ||||
CNP0030601.2 | CC(C)[C@H]1CC[C@H]([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)O1 | InChI=1S/C27H40O4/c1-16(2)23-8-7-22(24(29)31-23)27(30)14-11-21-19-6-5-17-15-18(28)9-12-25(17,3)20(19)10-13-26(21,27)4/h9,12,15-16,19-24,29-30H,5-8,10-11,13-14H2,1-4H3/t19-,20+,21+,22+,23-,24-,25+,26+,27+/m1/s1 | QWDVZDQDEVDTOE-DLDPTGDWSA-N | Anastomosacetal A | (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one | 0 | 71 | 31 | 428.61 | 428.29266 | C27H40O4 | 4.80 | 66.76 | 2 | 4 | 2 | 4 | 2 | 0 | 0 | 0.66 | 0 | 0.82 | 5 | 414.21 | False | False | False | O1CCCC(C1)C2CCC3C4CCC5=CCC=CC5C4CCC23 | 2.66 | Terpenoids | Steroids | Ergostane steroids | True | Euplexaura anastomosans | Wikidata Natural Products | 10.1021/NP960543F | |(10R,13S,17S)-17-hydroxy-17-((2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-one|(10R,13S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one|(8R,9S,10R,... | |||||
CNP0330217.1 | CC(=O)O[C@H]1C[C@@]2(C)C(=O)CCC(C)=C2[C@H]2OC(=O)[C@@H](C)[C@H]12 | InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h9,11,13,15H,5-7H2,1-4H3/t9-,11-,13+,15-,17-/m0/s1 | ATWFGCRPHGGEQP-BZDSGMRHSA-N | [(3~{S},3~{a}~{R},4~{S},5~{a}~{R},9~{b}~{S})-3,5~{a},9-trimethyl-2,6-dioxo-3~{a},4,5,7,8,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-4-yl] acetate | 4 | 44 | 22 | 306.36 | 306.14672 | C17H22O5 | 2.19 | 69.67 | 1 | 5 | 0 | 5 | 0 | 0 | 0 | 0.55 | 0 | 0.71 | 3 | False | False | False | O1CCC2CCC3C(=CCCC3)C12 | 2.94 | Prenol lipids | Terpene lactones | Lipids and lipid-like molecules | Eudesmanolides, secoeudesmanolides, and derivatives | Terpenoids | Sesquiterpenoids | Eudesmane sesquiterpenoids | False | Artemisia herba-alba | ANPDB|NANPDB (Natural Products from Northern African Sources)|Super Natural II|Wikidata Natural Products | 10.1021/NP50109A010|10.1021/np50109a010 | 8alpha-acetoxytaurin | |||
CNP0298424.2 | COC(=O)/C(=C/C1=CC=C(OC)C=C1)C1=C(OC)C=C2O[C@@](CC3=CC=C(OC)C=C3)(OC)C(=O)C2=C1OC | InChI=1S/C30H30O9/c1-33-20-11-7-18(8-12-20)15-22(29(32)37-5)25-23(35-3)16-24-26(27(25)36-4)28(31)30(38-6,39-24)17-19-9-13-21(34-2)14-10-19/h7-16H,17H2,1-6H3/b22-15+/t30-/m1/s1 | APDGFIWNIRZLTL-GBWFMQLMSA-N | methyl (~{E})-3-(4-methoxyphenyl)-2-[(2~{R})-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-benzofuran-5-yl]prop-2-enoate | methyl (~{E})-3-(4-methoxyphenyl)-2-[(2~{R})-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-benzofuran-5-yl]prop-2-enoate | 1 | 69 | 39 | 534.56 | 534.18898 | C30H30O9 | 4.60 | 98.75 | 10 | 9 | 0 | 9 | 0 | 1 | 3 | 0.21 | 0 | 0.27 | 4 | False | False | False | O1c2ccc(C=Cc3ccccc3)cc2CC1Cc4ccccc4 | 0.73 | Aurone flavonoids | Aurone flavonoids | Phenylpropanoids and polyketides | Aurone flavonoids | Shikimates and Phenylpropanoids | Flavonoids | Flavanones | False | Super Natural II | |||||
CNP0272121.2 | COC1=CC(C2=C(O[C@@H]3OC(CO[C@@H]4OC(C)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O | InChI=1S/C34H42O21/c1-10-29(54-33-26(45)23(42)20(39)17(8-35)52-33)25(44)28(47)32(50-10)49-9-18-21(40)24(43)27(46)34(53-18)55-31-22(41)19-14(38)6-12(36)7-16(19)51-30(31)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-21,23-29,32-40,42-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21-,23-,24?,25+,26?,27?,28?,29-,32+,33-,34-/m0/s1 | SBEPSCJFOSFEPL-JVRFTMPWSA-N | Isorhamnetin 3-(4Rha-galactosylrobinobioside) | 3-[(2~{S},5~{R})-6-[[(2~{R},4~{R},5~{R})-3,4-dihydroxy-6-methyl-5-[(2~{S},4~{S},5~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one | 5 | 97 | 55 | 786.69 | 786.22186 | C34H42O21 | -3.56 | 337.58 | 10 | 21 | 12 | 21 | 12 | 3 | 3 | 0.09 | 0 | 0.56 | 6 | True | True | False | O1c2ccccc2CC(OC3OC(COC4OCC(OC5OCCCC5)CC4)CCC3)=C1c6ccccc6 | 1.85 | Flavonoids | Flavonoid glycosides | Phenylpropanoids and polyketides | Flavonoid-3-O-glycosides | Shikimates and Phenylpropanoids | Flavonoids | Flavonols | True | Nitraria retusa | ANPDB|NANPDB (Natural Products from Northern African Sources)|NPEdia | 10.1016/0031-9422(95)00167-6 | Isorhamnetin 3-galactosyl-(1->4)-rhamnosyl-(1->6)-galactoside|LMPK12112326|isorhamnetin 3-O-4Rham-galactosylrobinobioside | ||
CNP0199010.1 | O=C(OC[C@H]1O[C@H]2OC(=O)C3=CC(O)=C(O)C(=C3)OC3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4[C@H](OOC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OOC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 | InChI=1S/C75H54O50/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)121-67(104)21-9-34(84)48(92)38(10-21)113-59-25(73(110)119-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)120-64-62(122-123-68(105)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)... | LMNRGRFQEDPBIF-DIPFLXFMSA-N | [(10~{R},11~{S},12~{R},13~{S},15~{R})-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)peroxy]-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(11~{R},12~{S},13~{R},14~{R},16~{S})-4,5,13,21,22-pentahydroxy-9,18-dioxo-12-(3,4,5-tri... | 4 | 179 | 125 | 1755.21 | 1754.16828 | C75H54O50 | 3.03 | 818.06 | 15 | 50 | 26 | 50 | 26 | 3 | 9 | 0.02 | 0 | 0.16 | 13 | False | False | False | O(OC1OC2COCc3ccccc3-c4ccccc4COC2C(OOCc5ccccc5)C1OCc6ccccc6Oc7ccc8Oc9cccc(c9)COC%10OC(COCc%11ccccc%11)CC(OCc%12ccccc%12)C%10OCc8c7)Cc%13ccccc%13 | 1.06 | Tannins | Hydrolyzable tannins | Phenylpropanoids and polyketides | Hydrolyzable tannins | Shikimates and Phenylpropanoids | Phenolic acids (C6-C1) | Gallotannins | True | Tamarix nilotica|Tamarix senegalensis | ANPDB|NANPDB (Natural Products from Northern African Sources)|Wikidata Natural Products | 10.1021/NP900829G|10.1021/np900829g | nilotinin D7 | |||
CNP0548327.1 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC | InChI=1S/C58H112O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-30-25-23-27-32-37-42-47-54(5)8-3)52-63-57(60)49-44-39-34-29-24-22-26-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m1/s1 | KYNOHJKEJKNRJR-VHEZHSFGSA-N | TG(a-17:0/a-17:0/21:0)[rac] | [(2~{R})-2,3-bis(14-methylhexadecanoyloxy)propyl] henicosanoate | 2 | 176 | 64 | 905.53 | 904.84589 | C58H112O6 | 18.87 | 78.90 | 52 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.95 | 0 | False | False | False | None | 0.34 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(a-17:0\/a-17:0\/21:0)[rac] | ||||
CNP0483558.1 | CCC(C)CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C | InChI=1S/C55H106O6/c1-7-51(6)43-37-31-27-28-34-40-46-55(58)61-52(48-60-54(57)45-39-33-26-22-18-14-10-12-16-20-24-30-36-42-50(4)5)47-59-53(56)44-38-32-25-21-17-13-9-8-11-15-19-23-29-35-41-49(2)3/h49-52H,7-48H2,1-6H3/t51?,52-/m0/s1 | IDSRHKDGLJOWFD-KRIWGXSWSA-N | TG(i-20:0/a-13:0/i-19:0) | [(2~{S})-2-(10-methyldodecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] 18-methylnonadecanoate | 2 | 167 | 61 | 863.45 | 862.79894 | C55H106O6 | 17.56 | 78.90 | 48 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.95 | 0 | False | False | False | None | 0.36 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-20:0\/a-13:0\/i-19:0) | ||||
CNP0094234.1 | CCOC(=O)C1=C2C=C[C@H]3C(=C2C2=C(C=C4O[C@H](C(C)(C)O)CC4=C2OC)O1)CCC(=O)[C@@H]3C1=CC=C(O)C=C1 | InChI=1S/C32H32O8/c1-5-38-31(35)30-20-11-10-18-19(12-13-22(34)26(18)16-6-8-17(33)9-7-16)27(20)28-24(40-30)15-23-21(29(28)37-4)14-25(39-23)32(2,3)36/h6-11,15,18,25-26,33,36H,5,12-14H2,1-4H3/t18-,25-,26+/m0/s1 | XOMFEDUCECRJQA-LGIRGXTLSA-N | ethyl (6~{S},16~{R},17~{S})-6-(1-hydroxy-1-methyl-ethyl)-17-(4-hydroxyphenyl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{16,21}]henicosa-1(21),2(10),3,8,12,14-hexaene-12-carboxylate | 1 | 72 | 40 | 544.6 | 544.20972 | C32H32O8 | 4.77 | 111.52 | 5 | 8 | 2 | 8 | 2 | 1 | 2 | 0.52 | 0 | 0.38 | 6 | False | False | False | O1C=C2C=CC3C(=C2c4cc5c(OCC5)cc14)CCCC3c6ccccc6 | 2.02 | Naphthopyrans | Naphthopyrans | Organoheterocyclic compounds | Naphthopyrans | Shikimates and Phenylpropanoids | False | Super Natural II|TCMDB-Taiwan (Traditional Chinese Medicine database)|ZINC NP | ||||||||
CNP0497062.1 | CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C | InChI=1S/C50H96O6/c1-44(2)36-30-24-18-13-10-8-7-9-11-15-21-27-33-39-48(51)54-42-47(56-50(53)41-35-29-23-17-20-26-32-38-46(5)6)43-55-49(52)40-34-28-22-16-12-14-19-25-31-37-45(3)4/h44-47H,7-43H2,1-6H3/t47-/m1/s1 | PPYOLRXEMRJAJK-QZNUWAOFSA-N | TG(i-15:0/i-13:0/i-19:0) | [(2~{R})-2-(11-methyldodecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] 17-methyloctadecanoate | 2 | 152 | 56 | 793.31 | 792.72069 | C50H96O6 | 15.61 | 78.90 | 43 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.94 | 0 | False | False | False | None | 0.29 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-15:0\/i-13:0\/i-19:0) | ||||
CNP0367135.9 | C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CCC(C2=CC=CC=C2)(C2=CC=CC=C2)O1 | InChI=1S/C36H44O2/c1-33-20-18-28(37)24-27(33)14-15-29-30-16-17-32(34(30,2)21-19-31(29)33)35(3)22-23-36(38-35,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,24,29-32H,14-23H2,1-3H3/t29-,30+,31+,32+,33+,34+,35+/m1/s1 | OHAANEIIOVTZON-BBJWTENBSA-N | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-2-methyl-5,5-diphenyl-tetrahydrofuran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | 1 | 82 | 38 | 508.75 | 508.33413 | C36H44O2 | 8.65 | 26.30 | 3 | 2 | 0 | 2 | 0 | 2 | 2 | 0.41 | 0 | 0.58 | 7 | False | False | False | O1C(CCC1(c2ccccc2)c3ccccc3)C4CCC5C4CCC6C7C(=CCCC7)CCC65 | 1.75 | Steroids and steroid derivatives | Pregnane steroids | Lipids and lipid-like molecules | Gluco\/mineralocorticoids, progestogins and derivatives | Terpenoids | Steroids | Androstane steroids | False | Super Natural II | ||||||
CNP0590309.1 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C | InChI=1S/C65H126O6/c1-7-61(6)53-47-41-35-29-23-17-12-10-8-9-11-13-19-25-32-38-44-50-56-65(68)71-62(58-70-64(67)55-49-43-37-31-26-20-22-28-34-40-46-52-60(4)5)57-69-63(66)54-48-42-36-30-24-18-15-14-16-21-27-33-39-45-51-59(2)3/h59-62H,7-58H2,1-6H3/t61?,62-/m0/s1 | VUYJHYXECDOZIQ-CTAQDZMASA-N | TG(i-20:0/a-25:0/i-17:0)[rac] | [(1~{S})-1-(15-methylhexadecanoyloxymethyl)-2-(18-methylnonadecanoyloxy)ethyl] 22-methyltetracosanoate | 2 | 197 | 71 | 1003.72 | 1002.95544 | C65H126O6 | 21.46 | 78.90 | 58 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.95 | 0 | False | False | False | None | 0.31 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-20:0\/a-25:0\/i-17:0)[rac] | ||||
CNP0045338.1 | CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC | InChI=1S/C79H146O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26,33-38... | ANTTZFFJZZAXFT-LAPMJKMRSA-N | [(2~{R})-2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2~{R})-3-octadeca-9,12-dienoyloxy-2-octadec-9-enoyloxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxy-propyl] octadec-9-enoate | 2 | 244 | 98 | 1429.97 | 1429.00353 | C79H146O17P2 | 22.89 | 236.95 | 76 | 15 | 3 | 15 | 3 | 3 | 0 | 0.02 | 0 | 0.85 | 0 | False | False | False | None | 0.46 | Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | Lipids and lipid-like molecules | Cardiolipins | Fatty acids | Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | False | FooDB | CL(18:2(9Z,12Z)\/18:1(9Z)\/18:1(9Z)\/16:0) | |||||
CNP0341471.0 | CCC1=CC=C(C)N=C1 | InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 | NTSLROIKFLNUIJ-UHFFFAOYSA-N | 5-Ethyl-2-methylpyridine | 5-ethyl-2-methyl-pyridine | 3 | 20 | 9 | 121.18 | 121.08915 | C8H11N | 1.95 | 12.89 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0.55 | 0 | 0.38 | 1 | False | False | False | n1ccccc1 | -1.26 | Pyridines and derivatives | Halopyridines | Organoheterocyclic compounds | Polyhalopyridines | Alkaloids | Nicotinic acid alkaloids | Pyridine alkaloids | False | Arctostaphylos uva-ursi|Camellia sinensis|Mentha piperita|Phaseolus vulgaris | FooDB|Super Natural II|UNPD (Universal Natural Products Database)|Wikidata Natural Products | 10.1021/JF60199A053|10.1021/JF60201A032|10.1271/BBB1961.47.2307|10.3390/MOLECULES15096168 | 104-90-5|2,5-Aldehydine|2-METHYL-5-ETHYLPYRIDINE|2-METHYL-5-ETHYLPYRIDINE [HSDB]|2-Methyl-5-ethyl pyridine|2-Methyl-5-ethylpyridine [UN2300] [Poison]|2-Methyl-5-ethylpyridine;5-Ethyl-2-picoline|2-Picoline, 5-ethyl-|3-Ethyl-6-methylpyridine|5-20-06-00086 (Beilstein Handbook Reference)|5-ETHYL-2-METHYLPYRIDINE [FHFI]|5-... | 104-90-5 | |
CNP0292655.1 | C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 | IBAFJAONJZIYIT-ZRUUVFCLSA-N | Codisterol | (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhex-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol | 3 | 75 | 29 | 398.68 | 398.35487 | C28H46O | 7.55 | 20.23 | 5 | 1 | 1 | 1 | 1 | 1 | 0 | 0.47 | 0 | 0.86 | 4 | False | False | False | C1=C2CCCCC2C3CCC4CCCC4C3C1 | 2.95 | Steroids and steroid derivatives | Ergostane steroids | Lipids and lipid-like molecules | Ergosterols and derivatives | Terpenoids | Steroids | Cholestane steroids | False | Ajuga reptans|Aplysina fistularis|Codium decorticatum|Codium dichotomum|Cucumis melo|Cucumis sativus|Cucurbita maxima|Cucurbita pepo|Kalanchoe pinnata|Lagenaria siceraria|Luffa aegyptiaca|Psilotum nudum|Sarcophyton glaucum|Sea lettuce|maize|watermelon | FooDB|Super Natural II|Wikidata Natural Products | 10.1007/BF02535649|10.1007/BF02536432|10.1007/BF02637687|10.1016/0031-9422(84)83043-5|10.1016/0031-9422(84)83081-2|10.1016/0031-9422(92)80435-H|10.1016/0031-9422(95)00766-0|10.1016/S0031-9422(00)84516-1|10.1016/S0040-4039(00)97862-6|10.1248/CPB.31.1848 | 52936-69-3|Codisterol|DTXSID501318542|Ergosta-5,25-dien-3beta-ol|LMST01031028 | 52936-69-3 | |
CNP0550580.0 | O=C1OC(C(O)CO)C(O)=C1O.[Na+] | InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1 | PPASLZSBLFJQEF-UHFFFAOYSA-N | sodium 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2~{H}-furan-5-one | 2 | 21 | 13 | 199.11 | 199.02131 | [C6H8NaO6]+ | -4.40 | 107.22 | 2 | 6 | 4 | 6 | 4 | 0 | 0 | 0.26 | 1 | 0.50 | 1 | False | False | False | O1CC=CC1 | 2.09 | Dihydrofurans | Furanones | Organoheterocyclic compounds | Butenolides | False | FooDB | Sodium ascorbate|Sodium erythorbate | ||||||||
CNP0521795.1 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C | InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-37-41-45-49-56(59)62-52-54(63-57(60)50-46-42-38-34-33-35-39-43-47-53(3)4)51-61-55(58)48-44-40-36-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h53-54H,5-52H2,1-4H3/t54-/m1/s1 | XJSJMYACZGSWSF-AXAMJWTMSA-N | TG(19:0/i-14:0/21:0) | [(2~{R})-2-(12-methyltridecanoyloxy)-3-nonadecanoyloxy-propyl] henicosanoate | 2 | 173 | 63 | 891.5 | 890.83024 | C57H110O6 | 18.62 | 78.90 | 52 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.95 | 0 | False | False | False | None | 0.28 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(21:0\/i-14:0\/19:0) | ||||
CNP0535814.2 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C | InChI=1S/C63H122O6/c1-7-59(6)51-45-39-33-27-21-17-12-10-8-9-11-13-19-23-29-36-42-48-54-63(66)69-60(56-68-62(65)53-47-41-35-30-24-26-32-38-44-50-58(4)5)55-67-61(64)52-46-40-34-28-22-18-15-14-16-20-25-31-37-43-49-57(2)3/h57-60H,7-56H2,1-6H3/t59?,60-/m0/s1 | YPZRVTIPSPOTNQ-BJFVPSPVSA-N | TG(i-20:0/a-25:0/i-15:0)[rac] | [(1~{S})-1-(18-methylnonadecanoyloxymethyl)-2-(13-methyltetradecanoyloxy)ethyl] 22-methyltetracosanoate | 2 | 191 | 69 | 975.66 | 974.92414 | C63H122O6 | 20.68 | 78.90 | 56 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.95 | 0 | False | False | False | None | 0.32 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-20:0\/a-25:0\/i-15:0)[rac] | ||||
CNP0353389.2 | COC1=CC=C(C2=COC3=C4C(=CC(O)=C3C2=O)OC(=O)C[C@@H]4C2=COC3=CC=C(OC)C=C3C2=O)C=C1 | InChI=1S/C29H20O9/c1-34-15-5-3-14(4-6-15)19-12-37-29-25-17(10-24(31)38-23(25)11-21(30)26(29)28(19)33)20-13-36-22-8-7-16(35-2)9-18(22)27(20)32/h3-9,11-13,17,30H,10H2,1-2H3/t17-/m1/s1 | GLZKITASFGBKCS-QGZVFWFLSA-N | (10~{S})-5-hydroxy-10-(6-methoxy-4-oxo-chromen-3-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione | 1 | 58 | 38 | 512.47 | 512.11073 | C29H20O9 | 4.73 | 125.41 | 4 | 9 | 1 | 9 | 1 | 1 | 5 | 0.27 | 0 | 0.14 | 6 | False | False | False | O1C=C(Cc2ccccc12)C3c4c(OCC3)ccc5c4OC=C(c6ccccc6)C5 | 0.87 | Isoflavonoids | Pyranoisoflavonoids | Phenylpropanoids and polyketides | Pyranoisoflavonoids | Shikimates and Phenylpropanoids | Isoflavonoids | Isoflavones | False | Super Natural II | ||||||
CNP0214456.3 | C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]21C | InChI=1S/C26H40O8/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12-27)34-23/h5,17-23,27,29-32H,1,6-13H2,2-4H3/t17-,18-,19+,20-,21-,22+,23-,24+,25-,26-/m1/s1 | XYQOVSKSRKWGQS-MTRKJMMMSA-N | VIRESCENOSIDE P | (1~{S},2~{S},4~{a}~{S},7~{S},10~{a}~{R})-2-hydroxy-1,4~{a},7-trimethyl-1-[[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-7-vinyl-2,3,4,5,6,8,10,10~{a}-octahydrophenanthren-9-one | 5 | 74 | 34 | 480.6 | 480.27232 | C26H40O8 | 1.23 | 136.68 | 5 | 8 | 5 | 8 | 5 | 0 | 0 | 0.37 | 0 | 0.81 | 4 | True | True | False | O1CCCCC1OCC2CCCC3C4=C(CCCC4)CCC32 | 3.14 | Prenol lipids | Terpene glycosides | Lipids and lipid-like molecules | Diterpene glycosides | Terpenoids | Diterpenoids | Pimarane and Isopimarane diterpenoids | True | Acremonium striatisporum KMM 4401|Sagenomella striatispora|acremonium striatisporum | NPASS|NPAtlas|Super Natural II|Wikidata Natural Products | 10.1021/NP010503Y|10.1021/np010503y | (1S,2S,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-1-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one|CHEBI:205117|CHEMBL465083|InChI=1\/C26H40O8\/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12... | ||
CNP0497375.1 | CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C | InChI=1S/C51H98O6/c1-45(2)37-31-25-19-14-11-9-7-8-10-12-16-22-28-34-40-49(52)55-43-48(57-51(54)42-36-30-24-18-21-27-33-39-47(5)6)44-56-50(53)41-35-29-23-17-13-15-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m1/s1 | FLXHELRXCHYGNM-QSCHNALKSA-N | TG(i-15:0/i-13:0/i-20:0) | [(2~{R})-2-(11-methyldodecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate | 2 | 155 | 57 | 807.34 | 806.73634 | C51H98O6 | 16.00 | 78.90 | 44 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.94 | 0 | False | False | False | None | 0.28 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-15:0\/i-13:0\/i-20:0) | ||||
CNP0526439.1 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC | InChI=1S/C48H92O6/c1-5-7-9-11-13-15-19-24-27-31-35-39-46(49)52-42-45(54-48(51)41-37-33-29-22-14-12-10-8-6-2)43-53-47(50)40-36-32-28-25-21-18-16-17-20-23-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m0/s1 | IHEPAKNAEPMUTL-GWHBCOKCSA-N | TG(14:0/12:0/i-19:0) | [(2~{S})-2-dodecanoyloxy-3-tetradecanoyloxy-propyl] 17-methyloctadecanoate | 2 | 146 | 54 | 765.26 | 764.68939 | C48H92O6 | 15.11 | 78.90 | 43 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.94 | 0 | False | False | False | None | 0.32 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(14:0\/12:0\/i-19:0) | ||||
CNP0604029.1 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC | InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m1/s1 | OIGRALPXWNVVBY-LDLOPFEMSA-N | 1-Palmitoyl-3-behenoyl-sn-glycerol | [(2~{R})-3-hexadecanoyloxy-2-hydroxy-propyl] docosanoate | 2 | 126 | 46 | 653.09 | 652.60058 | C41H80O5 | 12.74 | 72.83 | 38 | 5 | 1 | 5 | 1 | 2 | 0 | 0.05 | 0 | 0.95 | 0 | False | False | False | None | 0.25 | Glycerolipids | Other glycerolipids | Lipids and lipid-like molecules | Other glycerolipids | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | 1-Hexadecanoyl-3-docosanoyl-sn-glycerol|DAG(16:0\/0:0\/22:0)|Diacylglycerol(16:0\/0:0\/22:0) | ||||
CNP0553070.1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | InChI=1S/C73H142O6/c1-67(2)59-53-47-41-35-29-23-17-11-7-9-13-20-26-32-38-44-50-56-62-71(74)77-65-70(66-78-72(75)63-57-51-45-39-33-27-21-16-15-19-25-31-37-43-49-55-61-69(5)6)79-73(76)64-58-52-46-40-34-28-22-14-10-8-12-18-24-30-36-42-48-54-60-68(3)4/h67-70H,7-66H2,1-6H3/t70-/m0/s1 | WHKRNSAKGRVIEL-YOCANWPGSA-N | TG(i-24:0/i-24:0/i-22:0) | [(2~{S})-3-(20-methylhenicosanoyloxy)-2-(22-methyltricosanoyloxy)propyl] 22-methyltricosanoate | 2 | 221 | 79 | 1115.93 | 1115.08064 | C73H142O6 | 24.58 | 78.90 | 66 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.96 | 0 | False | False | False | None | 0.20 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | TG(i-24:0\/i-24:0\/i-22:0) | ||||
CNP0306468.5 | C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=C(CN[C@@H](C)C(=O)OC)OC=C1 | InChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20-,22-,25+,26-/m0/s1 | DCXYEWBJSCNEGI-NOPRJJHOSA-N | methyl (1~{S},4~{a}~{R},5~{S},8~{a}~{S})-5-[2-[2-[[[(1~{S})-2-methoxy-1-methyl-2-oxo-ethyl]amino]methyl]-3-furyl]ethyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylate | 1 | 71 | 32 | 445.6 | 445.28282 | C26H39NO5 | 4.82 | 77.77 | 8 | 6 | 1 | 6 | 1 | 0 | 1 | 0.46 | 0 | 0.69 | 3 | False | False | False | o1ccc(c1)CCC2CCCC3CCCCC23 | 1.65 | Prenol lipids | Diterpenoids | Lipids and lipid-like molecules | Colensane and clerodane diterpenoids | Terpenoids | Diterpenoids | Labdane diterpenoids | False | Super Natural II | ||||||
CNP0302199.2 | CCCC(=O)O[C@H]1/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@H]1O | InChI=1S/C32H44O14/c1-10-11-23(37)45-26-14(2)12-22-32(31(9,46-32)29(39)44-22)27(42-18(6)35)24-15(3)20(40-16(4)33)13-21(41-17(5)34)30(24,8)28(25(26)38)43-19(7)36/h12,15,20-22,24-28,38H,10-11,13H2,1-9H3/b14-12-/t15-,20-,21-,22-,24+,25-,26+,27-,28-,30-,31-,32-/m1/s1 | UJCIDXVYVOGYCI-HBBMJHPGSA-N | [(1~{R},2~{R},3~{R},4~{S},5~{R},7~{R},8~{S},9~{S},10~{R},11~{S},12~{Z},14~{R},17~{S})-2,5,7,9-tetraacetoxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-11-yl] butanoate | 1 | 90 | 46 | 652.69 | 652.27311 | C32H44O14 | 1.86 | 190.56 | 7 | 14 | 1 | 14 | 1 | 2 | 0 | 0.18 | 0 | 0.75 | 4 | False | False | False | O1CC2OC32CC4CCCCC4CCCC=CC13 | 2.74 | Prenol lipids | Terpene lactones | Lipids and lipid-like molecules | Diterpene lactones | Terpenoids | Diterpenoids | Briarane diterpenoids | False | Super Natural II | ||||||
CNP0364929.5 | CCCCC[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@@H]2C | InChI=1S/C17H30O2/c1-5-6-7-8-15-16-12(2)9-13(3)17(10-18,11-19-15)14(16)4/h9,13-16,18H,5-8,10-11H2,1-4H3/t13-,14+,15+,16+,17-/m1/s1 | KWAQTWWTBCDMPK-JSRQGNBESA-N | [(1~{R},4~{S},5~{R},8~{R},9~{S})-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol | 1 | 49 | 19 | 266.43 | 266.22458 | C17H30O2 | 3.79 | 29.46 | 5 | 2 | 1 | 2 | 1 | 0 | 0 | 0.61 | 0 | 0.88 | 2 | False | False | False | O1CC2C=CCC(C1)C2 | 1.82 | Oxanes | Oxanes | Organoheterocyclic compounds | Oxanes | Polyketides | False | Super Natural II | ||||||||
CNP0612110.0 | O=C(O)CCC1=NC(O)=C2C=C(O)C=CC2=N1 | InChI=1S/C11H10N2O4/c14-6-1-2-8-7(5-6)11(17)13-9(12-8)3-4-10(15)16/h1-2,5,14H,3-4H2,(H,15,16)(H,12,13,17) | VKTLRUIACVZMPD-UHFFFAOYSA-N | 0 | 27 | 17 | 234.21 | 234.06406 | C11H10N2O4 | 1.06 | 103.54 | 3 | 5 | 3 | 5 | 3 | 0 | 2 | 0.73 | 0 | 0.18 | 2 | 199.00 | False | False | False | n1cnc2ccccc2c1 | -0.49 | Alkaloids | Anthranilic acid alkaloids | Quinazoline alkaloids | False | Streptomyces michiganensis | Wikidata Natural Products | 10.1007/S10600-012-0397-8 | ||||||||
CNP0221533.2 | C[C@H]1OC(=O)CCNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)[C@H]1NC(=O)CC1=CC=CC=C1 | InChI=1S/C37H38N6O6/c1-22-34(43-32(44)17-23-9-3-2-4-10-23)37(48)42-31(19-25-21-40-29-14-8-6-12-27(25)29)36(47)41-30(35(46)38-16-15-33(45)49-22)18-24-20-39-28-13-7-5-11-26(24)28/h2-14,20-22,30-31,34,39-40H,15-19H2,1H3,(H,38,46)(H,41,47)(H,42,48)(H,43,44)/t22-,30?,31?,34+/m1/s1 | OHLKJNUNPSYJEE-RWBJUYEISA-N | Xenematide | ~{N}-[(2~{R},3~{S})-6,9-bis(1~{H}-indol-3-ylmethyl)-2-methyl-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenyl-acetamide | 3 | 87 | 49 | 662.75 | 662.28528 | C37H38N6O6 | 2.58 | 174.28 | 7 | 6 | 6 | 6 | 6 | 2 | 5 | 0.15 | 0 | 0.27 | 6 | False | False | False | O1CCCNCC(NCC(NCC(NCCc2ccccc2)C1)Cc3c[nH]c4ccccc43)Cc5c[nH]c6ccccc65 | 0.59 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Depsipeptides | Alkaloids | Oligopeptides | Cyclic peptides | False | Xenorhabdus nematophilus | NPAtlas | 10.1021/np800053n | CHEBI:214004|N-[(2R,3S)-6,9-bis(1H-indol-3-ylmethyl)-2-methyl-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide|Xenematide | ||
CNP0223010.2 | C[C@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)C(=O)C[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@]21C | InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-23H,9-18H2,1-8H3/t19-,21-,22+,23+,26-,27+,28-,29+,30-/m0/s1 | CHJYPPKATUUBNB-YHTJJTIHSA-N | (4~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4,4~{a},6~{a},6~{b},8~{a},11,11,14~{a}-octamethyl-1,2,4,5,6,6~{a},7,8,9,12,12~{a},13,14,14~{b}-tetradecahydropicene-3,10-dione | 1 | 80 | 32 | 440.71 | 440.36543 | C30H48O2 | 7.64 | 34.14 | 0 | 2 | 0 | 2 | 0 | 1 | 0 | 0.39 | 0 | 0.93 | 5 | False | False | False | C1CCC2C(C1)CCC3C2CCC4C5CCCCC5CCC43 | 2.64 | Prenol lipids | Triterpenoids | Lipids and lipid-like molecules | Taraxerane, multiflorane, glutinane and friedelane triterpenoids | Terpenoids | Triterpenoids | Friedelane triterpenoids | False | Kothala himbutu | Super Natural II|Wikidata Natural Products | 10.1016/0031-9422(90)89066-I | ||||
CNP0115704.1 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC | InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,52H,4-6,8-9,11-15,18,21-24,29-51H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-/t52-/m1/s1 | MVAGPZSVOSGBMR-QCSLZTMBSA-N | TG(16:0/18:2/18:3)[iso6] | [(1~{R})-1-(hexadecanoyloxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate | 2 | 157 | 61 | 853.37 | 852.72069 | C55H96O6 | 16.87 | 78.90 | 46 | 6 | 0 | 6 | 0 | 2 | 0 | 0.03 | 0 | 0.76 | 0 | False | False | False | None | 0.57 | Glycerolipids | Triradylcglycerols | Lipids and lipid-like molecules | Triacylglycerols | Fatty acids | Glycerolipids | Triacylglycerols | False | FooDB | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol|LMGL03010167|TG(16:0\/18:2(9Z,12Z)\/18:3(9Z,12Z,15Z))|TG(18:3(9Z,12Z,15Z)\/18:2(9Z,12Z)\/16:0) | ||||
CNP0205024.1 | C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H]1C[C@@]2(O)C3=CC=CC=C3N(C)[C@H]2N1 | InChI=1S/C29H38N2O6/c1-15(2)19-12-11-17(4)29(35)21(19)13-16(3)24(36-18(5)32)25(29)37-26(33)22-14-28(34)20-9-7-8-10-23(20)31(6)27(28)30-22/h7-10,13,17,19,21-22,24-25,27,30,34-35H,1,11-12,14H2,2-6H3/t17-,19+,21-,22+,24-,25+,27-,28-,29-/m1/s1 | JVCPFZFQXUZUMV-KLSGDAIGSA-N | Fischerindoline | [(1~{S},2~{R},4~{a}~{R},5~{R},8~{R},8~{a}~{R})-2-acetoxy-8~{a}-hydroxy-5-isopropenyl-3,8-dimethyl-2,4~{a},5,6,7,8-hexahydro-1~{H}-naphthalen-1-yl] (2~{S},3~{a}~{R},8~{b}~{R})-8~{b}-hydroxy-4-methyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indole-2-carboxylate | 4 | 75 | 37 | 510.63 | 510.27299 | C29H38N2O6 | 2.78 | 108.33 | 4 | 8 | 3 | 8 | 3 | 1 | 1 | 0.42 | 0 | 0.59 | 5 | False | False | False | O(CC1NC2Nc3ccccc3C2C1)C4CC=CC5CCCCC45 | 1.90 | Prenol lipids | Sesquiterpenoids | Lipids and lipid-like molecules | Sesquiterpenoids | Terpenoids | Sesquiterpenoids | Cadinane sesquiterpenoids | False | Aspergillus fischeri|Neosartorya fischeri|Neosartorya pseudofischeri | NPAtlas|Wikidata Natural Products | 10.1016/J.TET.2013.06.031|10.1016/j.tet.2013.06.031 | CHEBI:203005|Fischerindoline|[(1S,2R,4aR,5R,8R,8aR)-2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,8bR)-8b-hydroxy-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carboxylate | ||
CNP0137972.4 | NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O | InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-5(26)1-6(30)12(31)20(18)42-23-17(36)19(9(4-29)39-23)41-22-11(28)16(35)14(33)8(3-25)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17+,18+,19+,20+,21+,22+,23-/m0/s1 | HNBFTXDNUFWYJV-MXESDJFFSA-N | Inosamycin A | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-6-amino-2-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-cyclohexoxy]-2-(aminomethyl)tetrahydropyran-... | 4 | 87 | 42 | 615.63 | 615.2963 | C23H45N5O14 | -8.86 | 347.32 | 9 | 19 | 13 | 19 | 13 | 3 | 0 | 0.11 | 0 | 1.00 | 4 | True | True | False | O1CCCCC1OC2COC(OC3CCCCC3OC4OCCCC4)C2 | 1.19 | Organooxygen compounds | Alcohols and polyols | Organic oxygen compounds | Cyclohexanols | Carbohydrates | Polyols | Amino cyclitols | True | Streptomyces hygroscopicus|Streptomyces hygroscopicus No. J296-21 (ATCC 39150) | NPAtlas|Wikidata Natural Products | 10.7164/ANTIBIOTICS.38.1302|10.7164/antibiotics.38.1302 | (2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2-[(2S,3R,4S,5R)-4-[(2R,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol|6-Amino-2-{[3-O-(2,6-diamino-2,6-dideoxyhexopyranosyl)pentofuranosyl]oxy}-3,4-... | 91421-97-5 | |
CNP0328243.0 | CCC(C)CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(C(C)CC)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC1=O | InChI=1S/C75H116N12O19/c1-8-45(5)22-18-16-14-12-10-11-13-15-17-19-25-60(91)78-53(35-38-61(92)93)67(97)79-52(23-20-40-76)66(96)82-57-43-49-28-32-51(33-29-49)106-75(105)64(46(6)9-2)85-70(100)56(42-48-26-30-50(89)31-27-48)83-68(98)54(34-37-59(77)90)80-72(102)58-24-21-41-87(58)74(104)63(44(3)4)84-69(99)55(36-39-62(94)95)81... | NKPGDCUBFQWJBK-UHFFFAOYSA-N | SNA-60-367-21 | 5-[[4-amino-1-[[10-(3-amino-3-oxo-propyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-isopropyl-3,6,9,12,18,21,24,27-octaoxo-4-~{sec}-butyl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl]butyl]amino]-4-(14-methylhexadecanoylamino)-5-... | 3 | 222 | 106 | 1489.82 | 1488.84797 | C75H116N12O19 | 2.99 | 492.68 | 37 | 18 | 15 | 18 | 15 | 3 | 2 | 0.02 | 0 | 0.65 | 5 | False | False | False | O1c2ccc(cc2)CCCNCCNCCNCCN3CCCC3CNCCNC(CNCC1)Cc4ccccc4 | 0.92 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Cyclic depsipeptides | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Bacillus|Bacillus   sp. SNA-60-367 | NPAtlas|Wikidata Natural Products | 10.7164/ANTIBIOTICS.56.716|10.7164/antibiotics.56.716 | 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoyla... | ||
CNP0169481.3 | C[C@H]1C(=O)N2C3=CC=CC=C3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(C5=NC6=CC=CC=C6C(=O)N54)N1[C@H]23 | InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22-,23-,24-/m0/s1 | YYLAARMDRFESOL-LTQSKDJASA-N | 2'-epi-Fumiquinazoline D | (1~{S},3~{S},12~{S},14~{R},27~{R})-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione | 3 | 54 | 33 | 443.46 | 443.15935 | C24H21N5O4 | 0.91 | 107.77 | 0 | 7 | 2 | 7 | 2 | 0 | 3 | 0.53 | 0 | 0.33 | 8 | False | False | False | N=1c2ccccc2CN3C1C4NCC3CC5c6ccccc6N7CCN4C75 | 0.77 | Diazanaphthalenes | Benzodiazines | Organoheterocyclic compounds | Quinazolines | Alkaloids | Anthranilic acid alkaloids | Quinazoline alkaloids | False | Penicillium lanosum | NPAtlas|Wikidata Natural Products | 10.1038/JA.2016.74|10.1038/ja.2016.74 | (1S,3S,12S,14R,27R)-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione|2'-epi-fumiquinazoline D|CHEBI:225580|SCHEMBL12931250 | ||
CNP0080941.2 | CC(=O)OC1[C@@H]2[C@H]3O[C@@H]3C(=O)[C@@](C)(O)C[C@H](C)C(=O)C3=C4O[C@]1(C)[C@@H](C)C[C@@]42OC3=O | InChI=1S/C22H26O9/c1-8-6-20(4,27)16(25)15-14(29-15)12-18(28-10(3)23)21(5)9(2)7-22(12)17(30-21)11(13(8)24)19(26)31-22/h8-9,12,14-15,18,27H,6-7H2,1-5H3/t8-,9-,12-,14+,15-,18?,20-,21+,22-/m0/s1 | GSCABGMYOXXZMX-NUBVXQMVSA-N | 0 | 57 | 31 | 434.44 | 434.15768 | C22H26O9 | 0.61 | 128.73 | 1 | 9 | 1 | 9 | 1 | 0 | 0 | 0.36 | 0 | 0.73 | 6 | 0.00 | False | False | False | O1C2=C3COC24CCC1CC4C5OC5CCCCC3 | 2.45 | Polyketides | Macrolides | Spirotetronate macrolides | False | Streptomyces | Wikidata Natural Products | 10.1021/OL103076Y | ||||||||
CNP0111706.1 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C([C@H](O)C2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)C(N)=O)[C@@H](C(N)=O)OC1=O | InChI=1S/C44H71N13O15/c1-8-19(6)25-43(71)72-33(35(47)63)29(42(70)56-27(31(60)21-11-13-22(58)14-12-21)40(68)55-26(39(67)53-25)30(59)18(4)5)57-41(69)28(32(61)34(46)62)54-37(65)23(10-9-15-50-44(48)49)51-38(66)24(16-17(2)3)52-36(64)20(7)45/h11-14,17-20,23-33,58-61H,8-10,15-16,45H2,1-7H3,(H2,46,62)(H2,47,63)(H,51,66)(H,52,6... | FZKVQDUEWNYBMS-LEGGSXHMSA-N | Hypeptin | (2~{S},3~{S})-3-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-~{N}'-[(3~{S},6~{R},12~{R},13~{S})-13-carbamoyl-9-[(~{R})-hydroxy-(4-hydroxyphenyl)methyl]-6-[(1~{S})-1-hydroxy-2-methyl-propyl]-3-[(1~{S})-1-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-tria... | 3 | 143 | 72 | 1022.13 | 1021.51926 | C44H71N13O15 | -6.41 | 487.52 | 23 | 17 | 16 | 17 | 16 | 3 | 1 | 0.02 | 0 | 0.61 | 2 | False | False | False | O1CCNCCNCC(NCCC1)Cc2ccccc2 | 0.86 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Cyclic glycodepsipeptides | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Pseudomonas sp. PB-6269 | NPAtlas | 10.7164/antibiotics.42.1460 | (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(3S,6R,12R,13S)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]-2-hydroxy... | ||
CNP0606920.0 | C=C(C(=O)O)C1CCC(C)C2=C1C(=CC=CC1=CC(OC)=C(O)C(OC)=C1)C(C(C)=O)=C2 | InChI=1S/C26H28O6/c1-14-9-10-18(15(2)26(29)30)24-19(21(16(3)27)13-20(14)24)8-6-7-17-11-22(31-4)25(28)23(12-17)32-5/h6-8,11-14,18,28H,2,9-10H2,1,3-5H3,(H,29,30) | HRFFMAXPRFHAJC-UHFFFAOYSA-N | 0 | 60 | 32 | 436.5 | 436.18859 | C26H28O6 | 4.86 | 93.06 | 7 | 5 | 2 | 5 | 2 | 0 | 1 | 0.59 | 0 | 0.31 | 3 | 404.17 | False | False | c1ccc(cc1)C=CC=C2C=CC3=C2CCCC3 | 1.09 | Terpenoids | False | Artemisia annua | TerPenoids database embedded with Content information (TPCN) | 10.1021/acs.orglett.7b03796 | |||||||||||
CNP0248856.1 | C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC2=CC=CC=C2)C(=O)N1C | InChI=1S/C47H71N7O15/c1-16-33(56)50-35(38(57)23(2)3)46(64)69-39(24(4)5)36-44(62)54(14)37(29(10)66-15)47(65)67-28(9)34(49-30(11)55)45(63)68-32(22-31-20-18-17-19-21-31)43(61)53(13)26(7)40(58)48-25(6)42(60)52(12)27(8)41(59)51-36/h17-21,23-25,27-29,32,34-39,57H,7,16,22H2,1-6,8-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-... | MIUSVQSGIKVHCV-JXBUMTBVSA-N | YM-254891 | [(1~{R})-1-[(3~{S},6~{S},9~{S},12~{S},18~{R},21~{S},22~{R})-21-acetamido-18-benzyl-3-[(1~{R})-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2~{S},3~{R})-3-hydroxy-4-methyl-2-(propanoylamino)pentanoate | 3 | 140 | 69 | 974.12 | 973.50081 | C47H71N7O15 | -0.26 | 285.69 | 13 | 15 | 5 | 15 | 5 | 2 | 1 | 0.10 | 0 | 0.62 | 2 | False | False | False | O1CCNCCNCCNCCNCCNCC(OCCC1)Cc2ccccc2 | 0.87 | Peptidomimetics | Depsipeptides | Organic acids and derivatives | Cyclic depsipeptides | Amino acids and Peptides | Oligopeptides | Cyclic peptides | False | Chromobacterium|Chromobacterium sp. QS3666 | NPAtlas|Super Natural II|Wikidata Natural Products | 10.1016/J.BMC.2004.04.006|10.1016/j.bmc.2004.04.006 | CHEBI:204615|SCHEMBL22139625|YM-10|YM-254891|[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoate |
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