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 |
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COCONUT: 2026-10 source-preserving mirror
This dataset contains 738,794 structure records and 44 columns from the full COCONUT CSV export. It contains molecular structures and metadata, not measured spectra. The source download page releases the data under CC0.
Source: 2026-10 full CSV archive. See the upstream download page.
Data and preprocessing
All source rows, columns, their order, and parsed CSV values are retained.
All columns use the string type, including numeric and boolean descriptors.
Empty cells remain empty strings. Pipe-delimited metadata remains source text.
No molecule standardization, stereochemistry removal, deduplication, or chemistry
filter is applied. canonical_smiles is the upstream representation, unchanged.
Cast descriptor columns explicitly when computing chemical-space statistics.
The train split holds the full collection. It is a storage convention, not a
scientific training split. No validation or test partition has been created.
from datasets import load_dataset
dataset = load_dataset("structure-epflai/coconut", "full", split="train")
Validation and provenance
Every parsed CSV value was compared with the generated Parquet value. Unique source identifiers: 738,794; duplicate identifier rows: 0. RDKit parsing was checked on the first 256 structures; 0 failed. This is a smoke check, not a full chemical audit.
manifest.json records source/output SHA-256 checksums, row counts, empty-cell
counts, software versions, and the source commit and conversion-script hash.
The original ZIP is retained under source/; the exact conversion script is
included as collate_coconut.py. Upstream descriptors and annotations have not
been independently verified. The CSV export is not the complete database SQL
dump, which also includes active/inactive records and relational data.
Citation
Venkata Chandrasekhar et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research. https://doi.org/10.1093/nar/gkae1063
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