mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)F)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.
The molecule <smiles>[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F</smiles> is fluoxymesterone. It has the role of antineoplastic agent. It has the role of anabolic agent. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as anabolic androgenic steroid, fluorinated steroid.
The molecule <smiles>CC(=O)c1nc(cc2c3cccc(O)c3[nH]c12)C(N)=O</smiles> is A beta-carboline alkaloid that is 9H-beta-carboline substituted by  acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been  isolated from Stellaria dichotoma var. lanceolata. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as aromatic ketone, beta-carboline alkaloid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4C3=CCC(=O)C4</smiles> is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE.
The molecule <smiles>N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N</smiles> is A nucleoside 3',5'-cyclic phosphate derived from formycin A. Its functional parent is formycin A. It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as C-glycosyl compound, ribonucleotide, pyrazolopyrimidine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)\C=C/NC(=O)c1cc2c3cccc(O)c3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has the role of plant metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as enoate ester . It is also related to or classified as aromatic ketone, beta-carboline alkaloid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It contains a neomycin C.
The molecule <smiles>CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.
The molecule <smiles>OC1=CC=CC=CC1=O</smiles> is A cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii. It has the role of fungicide. It has the role of toxin. It has the role of bacterial metabolite.  It is also related to or classified as enol . It is also related to or classified as alpha-hydroxy ketone, cyclic ketone.
The molecule <smiles>CC(C)c1cccc(O)c1O</smiles> is A member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group. It is also related to or classified as catechols .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)\C=C\NC(=O)c1cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as enoate ester . It is also related to or classified as monosaccharide derivative, aromatic ketone, beta-carboline alkaloid, organic heterotricyclic compound.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC[C@H](C(=O)N1)NC(=O)/C(=C/C)/NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]2[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]4[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]5[C@@H](SCC6C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N6)NC(=O)[C@@H](NC5=O)C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C</smiles> is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has a role as an antimicrobial food preservative, a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.
The molecule <smiles>[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O</smiles> is vobtusine. It is also related to or classified as methyl ester .     It is also related to or classified as hemiaminal . It is also related to or classified as vinca alkaloid, spiro compound, alkaloid ester, indole alkaloid fundamental parent.
The molecule <smiles>C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O</smiles> is a dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.
The molecule <smiles>COC(=O)\C=C\NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ketone, beta-carboline alkaloid, organic heterotricyclic compound.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-])O</smiles> is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a malonyl-CoA.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> is A member of the class of saikosaponins that is saikogenin E substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl group at position 3beta. It is a natural product isolated from the traditional Chinese herb, Radix Bupleuri and exhibits anti-HBV replication activity. It has the role of anti-HBV agent. It has the role of plant metabolite. Its functional parent is saikogenin E. It is also related to or classified as saikosaponin, bridged compound, cyclic ether, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)O</smiles> is Psammosilenin B. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C=CC(=O)O2)/C)C</smiles> is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin.
The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is also related to or classified as partially-defined glycan, acetamides, amino disaccharide, monocarboxylic acid, neuraminic acids.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate.
The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has the role of epitope. Its functional parent is TEMPO. It is also related to or classified as C-nitro compound, aminoxyls, aminopiperidine.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Tunicyclin D. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl</smiles> is a dicarboximide that captan in which the trichloromethyl group is replaced by a 1,1,2,2-tetrachloroethyl group. A broad-spectrum fungicide used to control diseases in fruit and potatoes, it is no longer approved for use in the European Community. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.
The molecule <smiles>Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is formycin A. It has the role of antineoplastic agent. It is also related to or classified as formycin.
The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as sulfamic acids, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC1=O)[C@@H](C)O</smiles> is Tunicyclin C. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)[O-])OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-).
The molecule <smiles>C1CC2C(CC1CCCCCCCCOC(CO)CO)C3C2C4C3CC4</smiles> is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)C(C)C)=C\c1c[nH]c2ccccc12</smiles> is Tunicyclin B. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolic acid and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(C)(C)O)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, a hydroxy monocarboxylic acid and an ethyl ester.
The molecule <smiles>N[C@H](COP(O)(O)=O)Cc1c[nH]cn1</smiles> is the O-phospho derivative of L-histidinol. It has the role of Escherichia coli metabolite. Its functional parent is L-histidinol. It is a conjugate acid of L-histidinol phosphate(1-). It is also related to or classified as phosphoethanolamine.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)C(=O)[C@H](C)O[C@@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A  flavone C-glycoside that is  luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has the role of insecticide. It has the role of neuroprotective agent. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)O)C)CO</smiles> is a withanolide that is withaferin A substituted by a hydroxy group at position 11. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linolenic acid. It derives from an alpha-linolenic acid.
The molecule <smiles>CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1</smiles> is A N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. It has the role of B-cell lymphoma 2 inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer.   It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound .     It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as piperazines, aryl sulfide, morpholines, secondary amino compound, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'acid red 26'. It has a role as a carcinogenic agent and a cardiotoxic agent. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](C)[C@H](O)C2=O)c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-decaprenylbenzoic acid.
The molecule <smiles>C=1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CCC4=O)[H])C)[H])C</smiles> is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of human xenobiotic metabolite. It is also related to or classified as 17-oxo steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as androstanoid.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> is A flavone C-glycoside that is 5,7,4'-trihydroxy-3'-methoxyflavone substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 8. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N</smiles> is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It derives from a hydride of an ergoline.
The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid.