mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A  withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as delta-lactone .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as organic heterotetracyclic compound, ergostanoid, withanolide.
The molecule <smiles>[B-]1(N2C(=CC=C2CCCCCCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)C=C7[N+]1=C(C=C7)C8=CC=C(C=C8)OC)(F)F</smiles> is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye.
The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has the role of mouse metabolite. Its functional parent is pentadecanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 33:1 .
The molecule <smiles>C[C@@H]1[C@@H](C)C(=O)OC1[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3[C@@H]1C</smiles> is A withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has the role of coral metabolite. It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as ergostanoid, withanolide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It derives from a tetradecanoic acid.
The molecule <smiles>C1=CC=C(C=C1)CO</smiles> is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-42509. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has the role of coral metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as ergostanoid, withanolide.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. Its functional parent is octanoic acid. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol.
The molecule <smiles>[O-][N+](=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 4-nitroaniline. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of coral metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as ergostanoid, withanolide.
The molecule <smiles>CC(C)(C[C@H](C(=O)O)N)O</smiles> is the D-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a D-leucine derivative. It is an enantiomer of a 4-hydroxy-L-leucine.
The molecule <smiles>[O-][N+](=O)c1cccc(c1)[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 3-nitroaniline. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O</smiles> is A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26.  Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of coral metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid ester, ergostanoid, withanolide.
The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=CC=CC=C3O2</smiles> is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> is A a gallocatechin that has (2S,3R)-configuration. It has the role of antioxidant. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as gallocatechin.
The molecule <smiles>[O-][N+](=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has the role of hapten. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1</smiles> is A withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of coral metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as acetate ester .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid ester, ergostanoid, withanolide.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1CC(CNC1)C(=O)O</smiles> is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N#[N+]c1ccccc1</smiles> is the aromatic diazonium ion formed from diazotisation of aniline. It has the role of hapten. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C=O)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of coral metabolite.  It is also related to or classified as delta-lactone .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid aldehyde, ergostanoid, withanolide.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)CC(=O)O</smiles> is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol.
The molecule <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12</smiles> is A member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has the role of metabolite. Its functional parent is orlandin. It is also related to or classified as 8,8'-bicoumarins.
The molecule <smiles>C1(CC(NC)(C)C)=CC=CC=C1.S(O)(O)(=O)=O.C1(CC(NC)(C)C)=CC=CC=C1</smiles> is mephentermine sulfate. Its functional parent is mephentermine. It is also related to or classified as alkylammonium sulfate.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It derives from an olivetolic acid. It is a conjugate acid of a cannabidiolate.
The molecule <smiles>CCC(C)C1=C(C2=C(C3=C(C[C@@H]([C@H](C3=O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O)O)O</smiles> is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid and an acetate ester.
The molecule <smiles>[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1</smiles> is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has the role of appetite depressant. It is also related to or classified as hydrochloride.
The molecule <smiles>OC(=O)c1ccc(cc1)N=C=S</smiles> is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. Its functional parent is benzoic acid. It is a conjugate acid of 4-isothiocyanatobenzoate. It is also related to or classified as isothiocyanate .
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
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(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> is saikogenin E. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as diol . It is also related to or classified as bridged compound, cyclic ether, hexacyclic triterpenoid.
The molecule <smiles>CC[C@H](CC[C@@H](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)C(C)C</smiles> is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane.
The molecule <smiles>N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O</smiles> is the L-enantiomer of the sulfur-containing amino acid cystine. It has the role of EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor. It has the role of flour treatment agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of L-cystine anion. It is also related to or classified as cystine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative.
The molecule <smiles>[O-]C(=O)c1ccc(cc1)N=C=S</smiles> is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid. It is also related to or classified as benzoates.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A  macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic,  antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-).
The molecule <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of 15(R)-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has the role of hapten. Its functional parent is benzenesulfonate. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A  macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has the role of metabolite. It has the role of NF-kappaB inhibitor. It is also related to or classified as macrolide . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>CN(C[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=O)O[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is a conjugate base of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA.
The molecule <smiles>CC(CC(=O)C(=O)[O-])(C(=O)[O-])O</smiles> is the dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.
The molecule <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It is also related to or classified as organic sodium salt.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite. It has the role of antibacterial agent. It has the role of NF-kappaB inhibitor. It is also related to or classified as macrolide . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative. It is a conjugate acid of a N-(gamma-L-glutamyl)-2-naphthylamine(1-).
The molecule <smiles>[O-]S(=O)(=O)c1cccc(c1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has the role of hapten. Its functional parent is benzenesulfonate. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 9, 11 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>C[C@H]1C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C(=O)O1</smiles> is A macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB. It has the role of NF-kappaB inhibitor. It has the role of fungal metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide .  It is also related to or classified as secondary alcohol . It is also related to or classified as resorcinols.
The molecule <smiles>C1=CC=C2C(=C1)C(OC2=O)O</smiles> is a 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is a member of 2-benzofurans and a carbon oxoacid.
The molecule <smiles>OS(=O)(=O)c1ccccc1</smiles> is the simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group. It is a conjugate acid of benzenesulfonate. It is also related to or classified as benzenesulfonic acids.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phosphocholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C</smiles> is A steroid saponin that is sitosterol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has bee isolated from Panax japonicus var. major and Breynia fruticosa. It has the role of plant metabolite. Its functional parent is sitosterol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as steroid saponin, monosaccharide derivative.
The molecule <smiles>CC1=CC(=O)N(O)C(CC2=CC=CC=C2)=C1</smiles> is A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and benzyl groups, respectively. It is a potent inhibitor of mutant isocitrate dehydrogenase 1 (Ki values of 190 nM against R132H mutant and 120 nM against R132C mutant). It has the role of EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as benzenes, cyclic hydroxamic acid, pyridone.
The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O</smiles> is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound.
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as HPETE anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO.OP(=O)(O)[O-]</smiles> is a quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays. It has a role as a cosmetic and a surfactant. It is a quaternary ammonium salt and a phosphate salt.