mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@H](OC(=CC3=CC(=O)[C@@]2(OC1=O)C)C)O</smiles> is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@H](CC(=O)O)O[C@H]3C)C=C2C(O)CC1</smiles> is Fogacin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1C[C@]1(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCN(CCC)C(=O)SCC1=CC=CC=C1</smiles> is a monothiocarbamic ester that is carbamothioic S-acid substituted by two propyl groups at the nitrogen atom and a benzyl group at the the sulfur atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of benzenes and a monothiocarbamic ester.
The molecule <smiles>CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl</smiles> is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound.
The molecule <smiles>C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=C2C=CC=NC2=CC=C1</smiles> is A member of the class of quinolines that is quinoline substituted by a 6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl group at position 5. It is a potent ALK inhibitor (IC50 values of 2.4, 1.3, 85.8, 2,133 and 9,276 nM for ALK1, ALK2, ALK3, ALK4 and ALK5, respectively). It has the role of EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It is also related to or classified as quinolines, pyrazolopyrimidine, N-arylpiperazine.
The molecule <smiles>OCC(CO)(C)C</smiles> is A propane-1,3-diol carrying two methyl groups at position 2. It is also related to or classified as propane-1,3-diols.
The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has the role of antimicrobial agent. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has the role of plant metabolite. It has the role of EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of hexadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CSC(=O)[C@@H](COP(=O)([O-])[O-])O</smiles> is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate.
The molecule <smiles>CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+).
The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2(C([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)CC(C[C@@H]4O)C(C5)=C)[H]</smiles> is 11beta-Hydroxygibberellin A7. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS([O-])(=O)=O</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C1=CN=C(C=C1C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of a lutidinate(1-).
The molecule <smiles>C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.
The molecule <smiles>O=C(C[C@H](O)CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP([O-])(=O)[O-])=O</smiles> is N-oleoylethanolamine phosphate(2-). It is also related to or classified as N-acylethanolamine phosphate(2-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C7(C)C)[H])[H])C</smiles> is mogroside V. It has the role of plant metabolite. Its functional parent is Siamenoside I.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Leu-Gly.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COP(=S)(OC)OC1=CC=C(C=C1)C#N</smiles> is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 4-cyanophenol.
The molecule <smiles>CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O</smiles> is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has the role of antiviral agent. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It has the role of cysteine protease inhibitor. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as ansamycin, carbamate ester, organic heterobicyclic compound.
The molecule <smiles>O[C@H]1C[C@@H]2C(C3C(C4C([C@@H](O)CC4)(C)CC3)CC2)(C)CC1</smiles> is (3R,5R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[C@H](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)=O)O)(O)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has the role of Mycoplasma genitalium metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as cardiolipin .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0).
The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>C[Si](C)(C)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)[O]</smiles> is a tyrosinyl radical. It derives from a L-tyrosine. It is a conjugate base of a L-tyrosinyl radical cation. It is an enantiomer of a D-tyrosinyl radical.
The molecule <smiles>CNC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N</smiles> is 2-(methylamino)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-phenylalanine. It is an acetamide and a dipeptide.
The molecule <smiles>[C@@H](N)(C(=O)O)CC=1C=CC(=CC1)C=2N=NC(=NN2)CC</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-ethyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(OC(CC)C)N1C(CCCC1)CCO</smiles> is butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C</smiles> is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)CC(C)C)C</smiles> is Rufomyzaine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O</smiles> is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate acid of dehydrocoformycin. It is also related to or classified as iminium ion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid.
The molecule <smiles>CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a dicarboxylic acid monoanion. It is a conjugate base of a (12R)-hydroxy-10,11-dihydroleukotriene E4.
The molecule <smiles>OC(=O)[C@H](CC=1C=CC(=CC1)C=2N=NC(=NN2)C)N</smiles> is A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-methyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin A77. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
The molecule <smiles>CCCCCCCCC1CCC(=O)O1</smiles> is A gamma-lactone that is oxolan-2-one substituted by an octyl group at position 5. It has the role of volatile oil component. It has the role of fungal metabolite. It has the role of bacterial metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-) .   It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl</smiles> is 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C</smiles> is A dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. Its functional parent is antipyrine. Its functional parent is adipamic acid. It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide, pyrazolone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(CCC1C(OC(=O)C)(C)C)=C</smiles> is A p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of volatile oil component. It has the role of plant metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as p-menthane monoterpenoid, alicyclic compound, olefinic compound.
The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is A N-sulfo-D-glucosamine with an alpha-configuration at the anomeric position. It is also related to or classified as N-sulfo-D-glucosamine .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.
The molecule <smiles>O=C1C2C3(C(OC(=O)C)CC(C=C)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> is 14-acetyl-mutilin. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.
The molecule <smiles>C1Cc2ccccc2C=C1</smiles> is A dihydronaphthalene hydrogenated at C-1 and C-2. It is also related to or classified as dihydronaphthalene .
The molecule <smiles>CC(C)CC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has the role of mammalian metabolite. It has the role of plant metabolite. It is also related to or classified as short-chain fatty acid anion .  It is also related to or classified as 3-methyl fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-) .
The molecule <smiles>C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O</smiles> is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. Its functional parent is anthranilate. Its functional parent is octanoic acid. It is also related to or classified as amidobenzoate.
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.
The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I</smiles> is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.
The molecule <smiles>[O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC</smiles> is A member of the class of furans that is a metabolite of ranitidine in rats and humans. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as furans, C-nitro compound, secondary amino compound.