mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
The molecule <smiles>C(/C(=C\\C(=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has a role as a fundamental metabolite. It is a conjugate base of a trans-aconitic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-6 fatty acid that is hexatriacontanoic acid having four double bonds located at positions 21, 24, 27 and 30 (the 21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid, a hexatriacontatetraenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol . It is also related to or classified as 1,2-dioleoyl-3-beta-D-galactosylglycerol .
The molecule <smiles>C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](C#N)C(C)(C)C</smiles> is the stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is an enantiomer of a (1R,2R)-diclocymet.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CSC3=NC=NN3</smiles> is 2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes, ring assembly.
The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO</smiles> is A diterpene lactone isolated from the whole plant Ajuga ciliata. It has the role of plant metabolite. Its functional parent is tiglic acid.    It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as triol, carbobicyclic compound, diterpene lactone.
The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(2-).
The molecule <smiles>[H+].CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.[Cl-]</smiles> is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is a tautomer of a Gly-Leu.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[(dimethylamino)methyl]-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-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O</smiles> is A diterpene lactone isolated from the whole plant Ajuga ciliata. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as diol .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has a role as a plant metabolite and a mouse metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a myo-inositol.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@H](C(=O)O)CO</smiles> is Pradimicin FL. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)OCCCCCCC=C)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>[Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> is an organic sodium salt comprising equal numbers of sodium and syringate ions. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.
The molecule <smiles>CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> is A carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has the role of hapten. Its functional parent is butyric acid. It is also related to or classified as beta-diketone.
The molecule <smiles>C12=C(OC(C3=CC(=C(OC)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]22CO2)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of  Ajuga ciliata. 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 butenolide . It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, diterpene lactone.
The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine 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-leucine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 phytosphingosine.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)OC)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a monomethoxybenzene and a member of phenols.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as oleoyl. It is also related to or classified as 1-acyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC(C)COC(C)=O</smiles> is the acetate ester of isobutanol. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is isobutanol. It is also related to or classified as acetate ester .
The molecule <smiles>C1=CC=NC(=C1)C=NNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(2-pyridinylmethylideneamino)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CO)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as organic heterotricyclic compound, diterpene lactone.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CCC(=O)O)O</smiles> is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has a role as an inhibitor, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a succinyl-CoA(5-).
The molecule <smiles>CCO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]</smiles> is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.
The molecule <smiles>CC(=O)C(=O)C1=NC2=C(NC1)N=C(NC2=O)N</smiles> is a 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is A UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-galactosamine 4-sulfate(3-) .
The molecule <smiles>C(CO)(COP([O-])(=O)[O-])=O</smiles> is A dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is dihydroxyacetone. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCOC(=O)C1=C(C2=CC3=C(C=C2N1)OCO3)NC(=O)CN4CCC5=CC=CC=C5C4</smiles> is 7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CCl)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .  It is also related to or classified as organochlorine compound . It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as organic heterotricyclic compound, diterpene lactone.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a 13-deoxycarminomycin.
The molecule <smiles>NS(=O)(=O)O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.
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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-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]butanamide. 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]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O</smiles> is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(s2)[N+]([O-])=O)cc1</smiles> is A sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It has the role of necroptosis inhibitor. It has the role of neuroprotective agent.  It is also related to or classified as sulfonamide . It is also related to or classified as thiophenes, pyrazines.
The molecule <smiles>C(=N)=[Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is A UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) .
The molecule <smiles>O=C1NS(=O)(=O)c2ccccc12</smiles> is A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has the role of xenobiotic. It has the role of sweetening agent. It has the role of environmental contaminant.  It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as 1,2-benzisothiazole.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
The molecule <smiles>CC(=C)C(CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)O</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a 6-hydroxy-3,7-dimethylocta-2,7-dienyl group at position 6. Isolated from Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an alpha-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is alpha-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as alpha-D-Glcp-(1->6)-D-Galp .
The molecule <smiles>C(C=O)OP(=O)(O)O</smiles> is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-).
The molecule <smiles>CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as hydroxy-1,4-naphthoquinone, olefinic compound.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-]</smiles> is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.
The molecule <smiles>COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> is A dimethoxyflavanone that is naringenin in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It has the role of plant growth retardant. It has the role of plant metabolite. Its functional parent is naringenin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as dimethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of neuroprotective agent. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
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)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylcyclohexanecarboxamide. 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](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. It derives from a L-tyrosine and a L-threonine.