description stringlengths 19 1.04k | isomeric_smiles stringlengths 44 100 | labels int64 0 1 |
|---|---|---|
Curcumenone is a sesquiterpenoid. | C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N | 0 |
Gibberellin A7 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has a role as a plant metabolite, a bacterial metabolite and a m... | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O | 0 |
D-ribosylnicotinic acid is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It is functionally related to a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate. | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C | 0 |
HMBOA beta-D-glucoside is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It is functionally related to a HBOA. | C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl | 0 |
5alpha-androstane-3beta,7alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy ste... | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O | 0 |
(+)-maackiain is the (+)-enantiomer of maackiain. It is an enantiomer of a (-)-maackiain. | C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O | 0 |
Geigerin is a sesquiterpene lactone. | C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O | 0 |
(+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin. | CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C | 0 |
Estetrol is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a ... | C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5 | 0 |
Neoastilbin is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4'-hydroxyflavanones. It... | CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC | 0 |
Daucol is a member of oxanes. | C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O | 0 |
Uncarine A is a member of indolizines. | CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 | 0 |
(3beta,24R,24'R)-fucosterol epoxide is a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid. It is functionally related to a fucosterol. | CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl | 0 |
N-acetylglucosamine 4-sulfate is a glucosamine sulfate. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C | 0 |
Alpha-D-xylose 1-phosphate is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It is functionally related to an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-). | C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O | 0 |
Ac-His-D-Pro is a dipeptide that is the N(1)-(N(alpha)-acetyl-L-histidyl) derivative of D-proline. | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl | 0 |
N-acetyl-beta-D-galactosamine 6-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-). | C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N | 0 |
Deoxycholic acid methyl ester is a cholanoid. | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC | 0 |
Topotecan is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. | C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C | 0 |
Gemcitabine is a 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as a photosensitizing... | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)N | 0 |
(-)-epigallocatechin 3-gallate is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent, a plant metabolite, a geroprotector and an apoptosis inducer. It... | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C | 0 |
Mibefradil is a member of tetralins. It has a role as a T-type calcium channel blocker. | C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O | 0 |
N-glycoloylneuraminic acid is a N-acylneuraminic acid. It is a conjugate acid of a N-glycoloylneuraminate. | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)OC)C(=C1C(=O)NC(C)C(=O)O)O | 0 |
Lactobionic acid is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It is functionally related to a lactose. It is a conjugate acid of a lactobionate. | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)N)O)O)O | 0 |
5-O-phosphono-alpha-D-ribofuranosyl diphosphate is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to an alpha-D-ribos... | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@@H](O4)C)C)O | 0 |
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is an ergoline alkaloid. | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1 | 0 |
(1R)-trans-(alphaR)-cyphenothrin is a (1R)-trans-cyphenothrin. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O | 0 |
Moxalactam is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin. | C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CO)C(=O)O | 0 |
(2S,4R)-ketoconazole is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is an enantiomer of a (2R,4S)-ketoconazole. | CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C | 0 |
Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotric... | CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O | 0 |
Magnocurarine is a member of isoquinolines. | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N | 0 |
Zierin is a cyanogenic glycoside. | CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(=O)C=C2)O)Br)C | 0 |
Cammaconine is a diterpenoid. | C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Chaparrinone is a triterpenoid. | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C | 0 |
Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone. | C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N | 0 |
Sigmoidin B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, an antibacte... | CCOC1[C@@H]([C@H]([C@H](O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O | 0 |
Isoboldine is an aporphine alkaloid. | CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N | 0 |
Gilvocarcin E is a glycoside. | C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)SCC2=CC=CC=C2.Cl | 0 |
Ligulatin B is a sesquiterpene lactone. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N | 0 |
Melagatran is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyc... | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O | 0 |
5'-O-Methylmelledonal is a sesquiterpenoid and a benzoate ester. | C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O | 0 |
Germanicol is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane. | C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4 | 0 |
S-(5-deoxy-beta-D-ribos-5-yl)-L-homocysteine is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It is functionally related to a L-homocysteine. | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
CDP-N-methylethanolamine is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-). | CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O | 0 |
Glucoheptonic acid is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It is functionally related to a heptanoic acid. | CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N | 0 |
7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid is a prostanoid. | CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C | 0 |
Clemastine is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic con... | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N | 0 |
FK-156 is an oligopeptide. | C(CC(=O)N[C@@H](CS[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It is functionally related to a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-). | C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O | 0 |
Tos-Arg-CH2Cl is a sulfonic acid derivative. | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O | 0 |
Nigerose is a glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and an alpha-D-glucosyl residue attached at the 3-position. | CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Beta-D-galactose is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose. | C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O | 0 |
D-glucurono-6,2-lactone is a glucuronolactone. It is functionally related to a D-glucuronic acid. | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 | 0 |
Aspidofractine is an indole alkaloid and a methyl ester. | C([C@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O | 0 |
Campestanol is a 3beta-sterol and a C28-steroid. It derives from a hydride of a 5alpha-campestane. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4)O | 0 |
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate is a steroid ester. | C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
Cortol is a 21-hydroxy steroid. | CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N | 0 |
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol is a steroid. It derives from a hydride of an estrane. | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O | 0 |
(+)-vestitol is the S-enantiomer of vestitol. It has a role as a plant metabolite. | CC(C)N(C(C)C)C(C(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)N(C(C)C)C(C)C | 0 |
Trospectomycin is a member of dioxanes. | C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C | 0 |
Fosinopril is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl... | C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 | 0 |
Betamethasone acetate is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a betamethasone. | C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Terguride is an organic molecular entity. | CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(=C)C(=O)O | 0 |
Metrizamide is an amino sugar. | CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C | 0 |
Levofloxacin is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase. It has a role as a DNA synthesis inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a quinolone... | CC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 0 |
N-[(3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide is a member of carbohydrates and carbohydrate derivatives. | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C | 0 |
B 581 is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C | 0 |
(S)-1-(4-bromoacetamidobenzyl)EDTA is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator. | C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)O)F)C | 0 |
5-bromouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-monophosphate and an organobromine compound. It is functionally related to a uridine 5'-monophosphate. | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3 | 0 |
N(6)-butyryl-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a member of butanamides. It is funct... | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O | 0 |
Tropanyl 3,5-dimethylbenzoate is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It is functionally related to a tropine. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O | 0 |
Chelocardin is a member of naphthols. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C | 0 |
Cefazedone is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member ... | C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] | 0 |
N-[1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is a glycoside. | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F | 0 |
Lycopsamine is a member of pyrrolizines. | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC | 0 |
5-O-(1-carboxyvinyl)-3-phosphoshikimic acid is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate. | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 | 0 |
Isotenulin is a sesquiterpene lactone. | COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O | 0 |
Talampicillin is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is functionally related to an ampicillin and an o-phthalaldehydic acid. | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O | 0 |
(2S,4R)-4-hydroxy-1-[(1-methyl-3-indolyl)-oxomethyl]-N-[(2S)-1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide is a peptide. | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN | 0 |
5alpha-pregnane-3,20-dione is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It is functionally related to a... | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C | 0 |
Beta-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It is functionally related to a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-). | C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O | 0 |
Heptopyranosides is a fatty acid derivative and an O-acyl carbohydrate. | C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Farinosin is a eudesmane sesquiterpenoid. | CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O | 0 |
Hasubanonine is an isoquinoline alkaloid. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C | 0 |
Eseramine is a pyrroloindole. | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C | 0 |
Pleuromutilin is a carbotricyclic compound, a cyclic ketone and a carboxylic ester. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C | 0 |
Malvidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is an oxonium betaine and an anthocyanidin 3-O-beta-D-glucoside. It is a conjugate base of a malvidin 3-O-beta-D-gluco... | CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O | 0 |
Curine is an aromatic ether. | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC | 0 |
Baptifoline is an alkaloid. | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O | 0 |
Turgorin is a trihydroxybenzoic acid. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O | 0 |
Alpha-D-glucosamine 6-phosphate is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine... | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 0 |
Enrasentan is a member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at positions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist wit... | C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C | 0 |
Alstonine(1+) is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine. | COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O | 0 |
Prostaglandin M is a prostanoid. | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O | 0 |
Petromindole is a member of phenanthrenes. | C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O | 0 |
L-tyrosine 2-naphthylamide is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tyrosine derivative. | C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O)OC(=O)C | 0 |
Delta(1)-progesterone is a 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. It is a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a progesterone. It derives from a hydride of a steroid fundamental parent. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C | 0 |
Cerivastatin is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 fol... | C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C | 0 |
N-acetyl-beta-D-glucosaminylamine is a glucosaminylamine. | COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC | 0 |
Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It is functionally related to a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-). | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
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