mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).
The molecule <smiles>COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)OC</smiles> is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a member of methoxybenzenes and a polyphenol.
The molecule <smiles>OC([C@H](CC(C)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> is DON-10-leucine. Its functional parent is deoxynivalenol. Its functional parent is L-leucine. It is also related to or classified as trichothecene .
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3</smiles> is a benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has a role as an agrochemical, a central nervous system stimulant, a GABA-gated chloride channel antagonist, a neurotoxin and a GABAA receptor antagonist. It is an isoquinoline alkaloid, a member of isoquinolines and a benzylisoquinoline alkaloid.
The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@H](O)[C@]2([H])N1CCC[C@@]1([H])O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> is 1-hydroxyprotostemonine, (rel)-. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2OC(=C(OC)C3=O)C4=CC=C(O)C=C4)(C)C)C</smiles> is Ugonin C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide .
The molecule <smiles>CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)OC(=O)C4=CC=CS4)C#N</smiles> is 2-thiophenecarboxylic acid [4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-).
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine.
The molecule <smiles>CC1(C)[C@H]2C[C@@H]3CCCN3C[C@]2(C[C@]11C(=O)Nc2c1ccc1OC(C)(C)CC(=O)c21)[N+]([O-])=O</smiles> is an indole alkaloid that has been isolated from Penicillium citrinum. It has the role of Penicillium metabolite. It is also related to or classified as spiro compound, C-nitro compound, cyclic ether, indole alkaloid, cyclic ketone, tertiary amino compound, organic heterohexacyclic compound, gamma-lactam.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> is (5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T3(1-).
The molecule <smiles>C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is also related to or classified as 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine .
The molecule <smiles>C[C@@H]1[C@H](CO[C@H]1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C(=C3)OC)O)OC</smiles> is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)C</smiles> is Rhamnocitrin 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CN(C)C(S)=S</smiles> is A member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of dimethyldithiocarbamate. It is also related to or classified as dithiocarbamic acids .
The molecule <smiles>C/C(=N\\S(=O)(=O)C1=CC=C(C=C1)N)/[O-]</smiles> is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is a conjugate base of a sulfacetamide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCOC1=NS(=O)(=O)C2=CC=CC=C21</smiles> is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It derives from a saccharin.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)/C=C/C(O)(C)C)C3=CC=CC=C3</smiles> is Quercetol C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CCC[NH+]1C[C@@]1(C[C@]3(C(=O)Nc4c5C(=O)CC(C)(C)Oc5ccc34)C(C)(C)[C@@]1([H])C2)[N+]([O-])=O</smiles> is citrinalin A. It has the role of metabolite. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) .
The molecule <smiles>C([C@@H](C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a (R)-3-sulfolactic acid.
The molecule <smiles>C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C</smiles> is a macrolide antibiotic produced by various Streptomyces species. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an ether, a macrolide, a tertiary amino compound and an acetate ester.
The molecule <smiles>[H]C(=O)Nc1cncnc1</smiles> is 5-formamidopyrimidine. Its functional parent is formamide. It is also related to or classified as formamidopyrimidine, formamides.
The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@@H](C3)O)[H])[H])COS(=O)(=O)O)C</smiles> is DON-15-sulfate. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>O(C=1C2=C[N+]=3CCC=4C(C3C=C2C=CC1O)=CC(O)=C(OC)C4)C</smiles> is A berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. It is also related to or classified as berberine alkaloid, organic cation, organic heterotetracyclic compound.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C(CC(=O)[O-])(CC(=O)[O-])O</smiles> is a tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3. It is a tetracarboxylic acid anion and a N-acyl-L-alpha-amino acid anion.
The molecule <smiles>N[C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> is A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Cassiaside B. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CCCCCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is A member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has the role of antifungal agent. It has the role of Penicillium metabolite. It is also related to or classified as ketone .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrroles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>CC(C)(C)C=O</smiles> is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
The molecule <smiles>[H]P([H])P([H])[H]</smiles> is the simplest of the diphosphanes, consisting of two covelently linked phosphorus atoms each carrying two hydrogens. It is also related to or classified as diphosphanes.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It derives from a (2S)-flavanone.
The molecule <smiles>O(C1C(O)[C@@H](O[C@H](O)[C@@H]1O)OC2=CC=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=C(OC)C(O)=C4OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 7,4'-Dihydroxy-3,5,6,8-tetramethoxyflavone 4'-glucosyl-(1->3)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC</smiles> is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).
The molecule <smiles>C\C=C\CCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is A member of the class of  pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has the role of antifungal agent. It has the role of Penicillium metabolite. It is also related to or classified as ketone .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrroles.
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(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O</smiles> is an aureolic acid that consists of trisaccharide 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 an aureolic acid, a carbohydrate-containing antibiotic, a carbotricyclic compound, a dideoxyhexose derivative and an acetate ester.
The molecule <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@@H](CC5=CC=CC=C5)C(O)=O</smiles> is DON-10-phenylalanine. Its functional parent is deoxynivalenol. Its functional parent is L-phenylalanine. It is also related to or classified as trichothecene .
The molecule <smiles>COC1=CC(=CC=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)COP(=O)(O)OCCN)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5C(=O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@@](O[C@@H]9[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)O)O)CO)O)NC(=O)C[C@@H](C)O)O</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region.
The molecule <smiles>C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O</smiles> is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It derives from a fluconazole.
The molecule <smiles>CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2</smiles> is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Sagittatoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CON1c2ccccc2[C@]2(C=C(OC)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent. It has the role of Penicillium metabolite.  It is also related to or classified as lactam .   It is also related to or classified as enol ether . It is also related to or classified as imidazoles, organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),11(R)-DiHETE(1-).
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O</smiles> is A ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is also related to or classified as ketoaldonic acid derivative.
The molecule <smiles>CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which both of the stereocentres in the morpholine ring have R configuration. It is also related to or classified as trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Br)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-bromobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-bromobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> is an  indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has the role of Penicillium metabolite. Its functional parent is glandicoline B.  It is also related to or classified as lactam . It is also related to or classified as enol . It is also related to or classified as imidazoles, organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>OC(=O)CC[C@H](\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> is Vulgaxanthin-II. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.