mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)C</smiles> is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](OC)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino sugar, amino trisaccharide.
The molecule <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)CC1(C(O)=O)O</smiles> is N-glycoloylneuraminic acid. It is a conjugate acid of N-glycoloylneuraminate. It is also related to or classified as N-acylneuraminic acid .
The molecule <smiles>C1=C[C@@H]([C@](C=C1)(C(=O)O)O)O</smiles> is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
The molecule <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is sphingosine having an additional cis-double bond at position 14. It has the role of mouse metabolite. Its functional parent is sphingosine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]</smiles> is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.
The molecule <smiles>CC1=CC(=CC(=C1)OC(=O)NC)C</smiles> is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 3,5-xylenol.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O</smiles> is A molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is L-cysteine. It is a conjugate acid of L-gamma-glutamyl-L-cysteinate(1-). It is also related to or classified as gamma-glutamylcysteine.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is D-galactopyranose. It is also related to or classified as N-acyl-hexosamine . It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has the role of mycotoxin. It has the role of epitope. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C</smiles> is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, an organic heterotetracyclic compound, a withanolide, a cholestanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>CCCCCCCCCCC(O)=O</smiles> is A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has the role of antifungal agent. It has the role of human metabolite. It is a conjugate acid of undecanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has the role of plant metabolite. It has the role of food antioxidant. It has the role of algal metabolite. It is also related to or classified as tocopherol . It is also related to or classified as vitamin E.
The molecule <smiles>O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> is 2-dehydro-3-deoxy-D-glucaric acid. Its functional parent is D-glucaric acid. It is a conjugate acid of 2-dehydro-3-deoxy-D-glucarate(2-). It is also related to or classified as glucaric acid derivative.
The molecule <smiles>CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-2 agent and an anti-HIV-1 agent. It contains a halistanol sulfate F(3-).
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CCC2</smiles> is Cyclo(D-Arg-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)CCC(=O)[O-]</smiles> is a member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has a role as a plant metabolite. It is a conjugate base of a 4-oxopentanoic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-beta-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCC</smiles> is A straight-chain alkane with 11 carbon atoms. It is also related to or classified as alkane .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CC3=C(NC4=C3C=CC=C4)C5=C6NC=C(C6=CC=C5)C[C@@H]7NC(=O)[C@@H](CC8=CC=CC=C8)NC7=O</smiles> is Luchunazine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H+].C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid dianion. It is a conjugate base of an isocitrate(1-). It is a conjugate acid of an isocitrate(3-).
The molecule <smiles>OCc1ccccc1</smiles> is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has the role of antioxidant. It has the role of metabolite. It has the role of solvent. It has the role of fragrance. It is also related to or classified as benzyl alcohols.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin X.
The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1</smiles> is A trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-3. A skin and eye irritant, along with its 15-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has the role of mycotoxin. It has the role of epitope. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>CCCCCCCCC[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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a lauroyl-CoA and a (S)-3-hydroxylauric acid. It is a conjugate acid of a (S)-3-hydroxylauroyl-CoA(4-).
The molecule <smiles>C(Nc1ncnc2nc[nH]c12)c1ccco1</smiles> is A member of the class of 6-aminopurines that is  adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has the role of geroprotector. It has the role of cytokinin. It is also related to or classified as 6-aminopurines . It is also related to or classified as furans.
The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC</smiles> is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'
The molecule <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> is gamma-hexachlorocyclohexane. It has the role of fungicide. It has the role of antibacterial agent. It has the role of agrochemical. It has the role of rodenticide. It has the role of pediculicide. It has the role of ectoparasiticide. It has the role of GABA-gated chloride channel antagonist. It has the role of persistent organic pollutant.  It is also related to or classified as hexachlorocyclohexane . It is also related to or classified as cyclodiene organochlorine insecticide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a hydroxyversicolorone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is L-gamma-glutamyl-D-alanine. It is a conjugate acid of L-gamma-glutamyl-D-alaninate(1-). It is also related to or classified as gamma-glutamylalanine .
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C</smiles> is a 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. It derives from a 14-demethyllanosterol.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactotriose and a partially-defined glycan.
The molecule <smiles>C(CCCCCCCCCCN1C(CCC1)=O)C</smiles> is pyrrolidin-2-one substituted at nitrogen by an n-dodecyl group. It has the role of epitope. It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>CC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of an acetoacetic acid.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>O=C1C=C(OC)C(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> is Phomaligadione A.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>C(=C/C(=O)O)\\C(=O)/C=C/[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)[O-]</smiles> is an L-alpha-amino-acid anion that is the conjugate base of grixazone A, obtained by deprotonation of the carboxy group. It is a conjugate base of a grixazone A.
The molecule <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> is A para-terphenyl that consists of benzene attached to two phenyl units at positions 1 and 4 respectively. It is also related to or classified as para-terphenyl.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-).
The molecule <smiles>C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2)O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. It is a tautomer of a L-dihydroanticapsin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C[C@H]2[C@H](C[C@@H]1OO2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
The molecule <smiles>N[C@@H](CC(O)CNC(N)=N)C(O)=O</smiles> is gamma-hydroxy-L-arginine.  It is also related to or classified as gamma-hydroxyarginine . It is also related to or classified as hydroxy-L-arginine, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of f Centaurea austro-anatolica. It has a role as a plant metabolite. It derives from a hydride of a tricosane.
The molecule <smiles>Nc1cccc(O)c1</smiles> is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group. It is also related to or classified as aminophenol .
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3</smiles> is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.
The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has the role of Escherichia coli metabolite. Its functional parent is D-gluconic acid. It is a conjugate acid of 2-dehydro-3-deoxy-D-gluconate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O</smiles> is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as a microtubule-destabilising agent, an EC 2.7.11.21 (polo kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a conjugate acid of a rigosertib(1-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is a benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'. It is a benzyltetrahydroisoquinoline, a benzylisoquinoline alkaloid, a member of phenols and an aromatic ether. It derives from a norlaudanosoline. It is a conjugate base of a laudanine(1+).
The molecule <smiles>CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1</smiles> is A pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has the role of fluorochrome. It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCC/C=C\\C=C/1\\[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a linoleate. It is a conjugate base of a (9S),10-epoxy-(10,12Z)-octadecadienoic acid.
The molecule <smiles>Cc1cccc(c1)C([O-])=O</smiles> is A toluate that is the conjugate base of m-toluic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as toluate.
The molecule <smiles>Cc1cccc(C)c1</smiles> is A xylene carrying methyl groups at positions 1 and 3. It is also related to or classified as xylene .
The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from oleic acid. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of human blood serum metabolite. Its functional parent is oleic acid. It is a conjugate acid of N-oleoyltaurine(1-). It is also related to or classified as fatty acid-taurine conjugate .