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N-Acetyl-aspartyl-glutamate is a peptide. | C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C | 0 |
Magnosalicin is a lignan. | C[C@H](CCC1=CC=CC=C1)NC[C@H](C2=CC(=C(C=C2)O)C(=O)N)O | 0 |
Hinokinin is a lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has a role as a trypanocidal drug. It is a lignan, a gamma-lactone and a member of benzodioxoles. | C[C@H]1[C@@H]([C@](CC(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)(C)O)O | 0 |
Aschantin is a lignan. | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Ursocholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate. | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione is a steroid ester. | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC | 0 |
Ribavirin 5'-triphosphate is a 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a triphosphate group. It is the active metabolite of the antiviral agent ribavirin. It has a role as a human blood serum metabolite, a drug metabolite, an antiviral agent, a eukaryotic initiation factor 4F inhibitor and an EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It is a 1-ribosyltriazole, an aromatic amide, a monocarboxylic acid amide, a primary carboxamide and a ribose triphosphate. It is functionally related to a ribavirin. It is a conjugate acid of a ribavirin 5'-triphosphate(4-). | C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C | 0 |
Cortisone is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane. | C[C@@H]1N([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H](O1)C(=C)C)C | 0 |
1D-myo-inositol 3-phosphate is a myo-inositol monophosphate. It has a role as a mouse metabolite. It is functionally related to a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-). | CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O | 0 |
3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate. | CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C | 0 |
Diosbulbin A is a naphthofuran. | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O | 0 |
Burrodin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol. | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
Stepharine is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound. | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC | 0 |
16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate is a steroid ester. | CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O | 0 |
Neomenthol-glucuronide is a terpene glycoside. | C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO | 0 |
(+)-Galbacin is a lignan. | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4C3)(CC[C@@](O5)(OC6(C)C)OC)C)OC(=O)C)C)OC | 0 |
Pilosine is a citraconoyl group. | CC1=C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C | 0 |
Granilin is a eudesmane sesquiterpenoid. | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO | 0 |
Valnemulin is a carbotricyclic compound, a carboxylic ester and a cyclic ketone. | CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O | 0 |
Glaucolide B is a ketone and a carboxylic ester. | CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)C#C | 0 |
Vellerol is a primary alcohol. | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O | 0 |
Dioncophylline B is a member of isoquinolines and a member of naphthalenes. It has a role as a metabolite. | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C | 0 |
Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C | 0 |
Rugosal is a member of dioxanes. | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O | 0 |
Cyanidin 3-O-beta-D-galactoside chloride is a memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart. It contains a cyanidin 3-O-beta-D-galactoside. | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@@](CC[C@]4(C)C=C)(C)C(C)C)COC | 0 |
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone is an 11-oxo steroid. | CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3 | 0 |
7-aminocholesterol is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O | 0 |
Auriculoside is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It is functionally related to a (2S)-flavan. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N | 0 |
1-Acetylaspidoalbidine is a member of carbazoles. | CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O | 0 |
Alstonine is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, an organic heteropentacyclic compound, a zwitterion and an indole alkaloid. It is a conjugate base of an alstonine(1+). | C([C@H]([C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)O | 0 |
Corticosterone is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane. | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 | 0 |
Vernomenin is a delta-lactone. | C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 | 0 |
Ochotensine is a member of isoquinolines. | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O | 0 |
Arbutin 6-phosphate is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It is functionally related to a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-). | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O | 0 |
Neoisostegane is a lactone and a lignan. | C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+] | 0 |
5-Deoxodihydrokalafungin is an organic heterotricyclic compound and an organooxygen compound. | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34 | 0 |
25-azacoprostane is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine. | 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 |
Moxifloxacin hydrochloride is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+). | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 0 |
Cinchonidine is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan. | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O | 0 |
Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It is functionally related to a cinacalcet. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
2-acetamido-2-deoxy-D-glucopyranose 1-phosphate is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O | 0 |
N-acetyl-alpha-D-mannosamine 6-phosphate is an N-acetyl-D-mannosamine 6-phosphate having alpha-configuration at the anomeric centre. | CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
4-(beta-D-glucosyloxy)benzoic acid is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O | 0 |
Pancracine is an isoquinoline alkaloid and an isoquinoline alkaloid fundamental parent. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34 | 0 |
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one is a 3-hydroxy steroid. It has a role as an androgen. | CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O | 0 |
Domesticine is an isoquinoline alkaloid. | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O | 0 |
Lactucin is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol. | COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O | 0 |
3',5'-cyclic dAMP is a 3',5'-cyclic purine nucleotide. It has a role as a Saccharomyces cerevisiae metabolite. | C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C | 0 |
Pendolmycin is a member of indoles. It has a role as a metabolite. | C[C@H](CCCC(C)C)[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 |
Pregnenolone is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane. | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
Potassium L-tartrate is the potassium salt of L-tartaric acid. It contains a L-tartrate(2-). | [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+] | 0 |
(2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol is a tocopherol. | C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O | 0 |
Serpentine is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is an indole alkaloid, a member of quinolizines, a carboxylic ester, an iminium betaine and a zwitterion. It is a conjugate base of a serpentine(1+). It derives from a hydride of a 18-oxayohimban. | CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O | 0 |
Tos-Lys-CH2Cl is a sulfonic acid derivative. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C=O | 0 |
2-S-cysteinyl-DOPA is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It is functionally related to a L-dopa. | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC | 0 |
7-ketocholesterol is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. | CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O | 0 |
Taxa-4(20),11-dien-5alpha-ol is a taxane diterpenoid. | CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O | 0 |
Loquatoside is a member of flavonoids and a glycoside. | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC | 0 |
5alpha-androstane-3beta,17beta-diol is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has a role as a human metabolite and a Daphnia magna metabolite. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and an androstane-3,17-diol. | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 | 0 |
D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate is an organooxygen compound and an organic heterotricyclic compound. | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O | 0 |
Epi-Tulipinolide diepoxide is a gamma-lactone. | CCCCN(CCCC)CC[C@@H](C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O | 0 |
Diflorasone is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, a glucocorticoid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane. | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O | 0 |
Pimara-8(14),15-diene is a pimaradiene. | CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4 | 0 |
Ambrosin is a sesquiterpene lactone. | C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC | 0 |
Tylophorine is an organonitrogen heterocyclic compound and an organic heteropentacyclic compound. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCC(=O)C4)C)C)C | 0 |
Picein is a glycoside. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C)O | 0 |
Trichocarpin is a benzyl ester. | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O | 0 |
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It is functionally related to a Delta(9)-tetrahydrocannabinol. | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O | 0 |
Ilomastat is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid. | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C | 0 |
Ent-6alpha-Hydroxybuphanisine is an alkaloid. | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C | 0 |
Papyramine is a member of phenanthridines. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C | 0 |
Ent-6beta-Hydroxybuphanisine is an alkaloid. | CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl | 0 |
1-Epideacetylbowdensine is a member of phenanthridines. | CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC | 0 |
9-O-Demethyl-2alpha-hydroxyhomolycorine is an alkaloid. | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O | 0 |
Fibrostatin E is a N-acyl-L-amino acid. | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O | 0 |
Chrysophanol 8-O-beta-D-glucoside is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It is functionally related to a chrysophanol. | CCOC(=O)[C@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl | 0 |
Arbutamine is a catecholamine. It has a role as a beta-adrenergic agonist and a cardiotonic drug. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O | 0 |
Mannomustine dihydrochloride is an organic molecular entity. | C([C@H]([C@H]([C@@H]([C@H](C=O)[18F])O)O)O)O | 0 |
Simvastatin hydroxy acid is a carbonyl compound. | CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3 | 0 |
Mevinolinic acid is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It is functionally related to a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate. | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(=O)C[C@@]2([C@]1(C(=O)CCl)O)C)F)C | 0 |
Gamma-Glu-Glu is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It is functionally related to a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-). | CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(=O)C.[Cl-] | 0 |
17-O-deacetylvindoline is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It is functionally related to a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium. | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@@H]6[C@@H](O6)O[C@@H]5OC4=C1 | 0 |
Radiatin is a sesquiterpene lactone. | COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 | 0 |
Griseofulvin is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an organochlorine compound, a member of 1-benzofurans, an oxaspiro compound, an antibiotic antifungal drug and a benzofuran antifungal drug. | C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3 | 0 |
Sitosterol is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid, a C29-steroid and a member of phytosterols. It derives from a hydride of a stigmastane. | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)N | 0 |
Hydroxyisopatchoulenone is a sesquiterpenoid. | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has a role as a human metabolite. It is a 3-oxo-5beta-steroid and a 3-oxocholestane. It derives from a hydride of a 5beta-cholestane. | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4 | 0 |
Adenosine 5'-methylenediphosphate is a nucleoside diphosphate analogue. | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O | 0 |
4-Chloroprogesterone is a corticosteroid hormone. | C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | 0 |
N4-Methylcytidine is a pyrimidine nucleoside. | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O | 0 |
Reserpiline is a yohimban alkaloid. | CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC | 0 |
12a-hydroxyrotenone is an organic molecular entity. It has a role as a metabolite. | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 | 0 |
N-glycoloyl-beta-D-glucosamine is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine. | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
D-glucose 6-sulfate is a monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. It is functionally related to a D-glucose. It is a conjugate acid of a D-glucose 6-sulfate(1-). | CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O | 0 |
Galactose 6-sulfate is a monosaccharide sulfate. | C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4 | 0 |
2-methoxy-17beta-estradiol is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol. | C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O | 0 |
17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It is functionally related to a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-). | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[59Fe+3] | 0 |
Methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside is a beta-D-galactoside, a methyl glycoside and a disaccharide derivative. | C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Solifenacin is a member of isoquinolines. | C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O | 0 |
(S)-atropine is an atropine with a 2S-configuration. It is functionally related to a (S)-tropic acid. It is a conjugate base of a (S)-atropinium. | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)OC)C(=C1C(=O)O)O | 0 |