mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=CC#N</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has the role of mutagen. It has the role of antifungal agent. It has the role of polar aprotic solvent. It has the role of carcinogenic agent. It has the role of fungal metabolite.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8ccccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of anti-HSV-1 agent. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as isoquinolines, beta-carbolines.
The molecule <smiles>C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 3-oxo steroid, a 17-oxo steroid and an androstanoid.
The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O</smiles> is Hypocrellol B. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has the role of anti-arrhythmia drug. It has the role of parasympatholytic. It has the role of antispasmodic drug. Its functional parent is 3-quinuclidinol. Its functional parent is benzilic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O</smiles> is A sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor.  It is also related to or classified as lactol . It is also related to or classified as butenolide . It is also related to or classified as sesterterpenoid.
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]2O)O)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-galactopyranose and alpha-L-arabinofuranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-arabinofuranose.
The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> is Hypocrellol A. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@]1([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]21O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@]([H])(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is A steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is pennogenin. It is also related to or classified as 17alpha-hydroxy steroid, oxaspiro compound, organic heterohexacyclic compound, steroid saponin, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an octadecanoic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-(octadecanoyloxy)octadecanoate.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@@]1(C)CC(=O)C(C)=C[C@@]1([H])O2</smiles> is A trichothecene mycototoxin isolated from the endophytic fungus Trichothecium sp. and it exhibits anti-cancer properties. It has the role of mycotoxin. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of protein synthesis inhibitor. It has the role of apoptosis inducer. It has the role of STAT3 inhibitor. It is also related to or classified as trichothecene .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O</smiles> is (1S)-1,23,25-trihydroxy-24-oxocalciol. It has the role of human metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol .
The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1</smiles> is A lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as lignan .  It is also related to or classified as secondary alcohol . It is also related to or classified as oxolanes, benzodioxoles, dimethoxybenzene.
The molecule <smiles>CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(F)(F)F)C(=O)NC)C#N</smiles> is a carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has a role as a ryanodine receptor agonist. It is a nitrile, an organochlorine compound, a pyrazole insecticide, a member of pyridines, a member of tetrazoles, an organofluorine compound and a secondary carboxamide.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)\C=C/C)[C@](C)([C@@]3(C)C[C@H](O)C(C)=C[C@@]3([H])O1)[C@]21CO1</smiles> is Trichothecinol B. It has the role of metabolite. It is also related to or classified as trichothecene .
The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c(OC)c1</smiles> is A lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as lignan .  It is also related to or classified as secondary alcohol . It is also related to or classified as oxolanes, dimethoxybenzene.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from a salicylic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 2-hydroxybenzoyl-AMP(1-).
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@]1(C)[C@]([H])(O2)C=C(C)[C@]2([H])O[C@]12[H]</smiles> is Crotocin. It has the role of metabolite. It is also related to or classified as trichothecene .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO</smiles> is (23S)-23,25,26-trihydroxycalciol. It has the role of human metabolite. It is also related to or classified as hydroxycalciol .
The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine.  It is also related to or classified as tyrosine betaine . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>[H][C@]12CC[C@@](C)(O[C@]1(C)C[C@H](OC(=O)CC(O)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C=C</smiles> is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as labdane diterpenoid, cyclic ether, malonate ester.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isopentadecanoyl-CoA.
The molecule <smiles>CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)C(OC(=O)[C@H](C)NC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)[C@@H](C)O)C(C)C</smiles> is Roseotoxin S. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a disaccharide derivative, a kaempferol O-glucoside and a trihydroxyflavone. It derives from a gentiobiose.
The molecule <smiles>CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC</smiles> is A member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as chromenes, aromatic ether, aromatic ketone.
The molecule <smiles>C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N</smiles> is a linear pentasaccharide derivative consisting of four alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.
The molecule <smiles>CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)(C)O</smiles> is Guangomide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O</smiles> is A member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as chromenes, aromatic ether, beta-hydroxy ketone, aromatic ketone.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@]3(C)[C@]1(O)CO[C@@]1([H])[C@H](O)C(C)=C[C@@]([H])(O2)[C@@]31C</smiles> is Trichothecene analogue. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37912. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It derives from an acetoacetic acid.
The molecule <smiles>CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A racemate composed of equimolar quantities of R- and S- mallotophilippen E. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as racemate.
The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has a role as a trypanocidal drug, an antifungal agent, a NMDA receptor antagonist, an anti-inflammatory agent, a chemokine receptor 5 antagonist, an EC 2.3.1.48 (histone acetyltransferase) inhibitor, a calmodulin antagonist, a S100 calcium-binding protein B inhibitor and a xenobiotic. It is a carboxamidine, a diether and an aromatic ether. It is a conjugate base of a pentamidinium(2+).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12O[C@@]1(C(O)\C=C(C)\C=C\C=C(/C)CCC=C(C)C)C(=O)[C@H](O)O[C@H]2C(=O)OC</smiles> is Trichothosporon A, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)c(O)c2)c1O</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as chalcones . It is also related to or classified as polyphenol, chromenol.
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)[O-])O</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,7-dihydroxy-5-methyl-1-naphthoic acid.
The molecule <smiles>CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C</smiles> is Trichodepsipeptide B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is an amino acid betaine derived from tyrosine. It is also related to or classified as amino-acid betaine, tyrosine derivative.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as chalcones . It is also related to or classified as polyphenol, chromenol.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N</smiles> is a beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC(=O)[C@H](CO)NC1=O)C(C)C</smiles> is Trichodepsipeptide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CC(=CCC1=C(C(=CC=C1)OC)O)C</smiles> is any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively.
The molecule <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> is A chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of histamine antagonist. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of anti-inflammatory agent. Its functional parent is phloroglucinol. It is also related to or classified as polyphenol, chromenol, methyl ketone, aromatic ketone.
The molecule <smiles>CSCC[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-methionine. It is an enantiomer of a L-methioninium.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CC[C@@](C)(CO)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-37902. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> is A chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of histamine antagonist. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of anti-inflammatory agent. Its functional parent is phloroglucinol. It is also related to or classified as polyphenol, chromenol, aromatic ketone.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines.
The molecule <smiles>COCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ether, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is A D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine.  It is also related to or classified as tyrosine betaine . It is also related to or classified as D-tyrosine derivative.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@H](Cc4cc(ccc4O)C(O)=O)C(C)=CC[C@]3([H])[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has the role of metabolite. It has the role of protein kinase inhibitor. It is also related to or classified as monohydroxybenzoic acid, carbotricyclic compound, meroterpenoid.