anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)CO)CO)O)O is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.
The molecule [H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O [H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O is A tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as aldehyde  . 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 bridged compound , tetracyclic diterpenoid .
The molecule C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.
The molecule [H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3 [H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3 is Hypocrellol E. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule OC(=O)CCC(=O)c1ccccc1C(O)=O OC(=O)CCC(=O)c1ccccc1C(O)=O is 2-succinylbenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 2-succinatobenzoate . It is also related to or classified as dicarboxylic acid .
The molecule [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2 [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2 is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite . It has the role of anti-HSV-2 agent . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is manzamine A . It is also related to or classified as alkaloid  . It is also related to or classified as isoquinolines , beta-carbolines .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a hexanoic acid. It is a conjugate acid of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+] CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+] is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is also related to or classified as acyl-CoA oxoanion .
The molecule [H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3 [H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3 is Hypocrellol D. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule N(=C=S)CCCC[S@@](=O)C N(=C=S)CCCC[S@@](=O)C is A sulforaphane in which the sulfinyl group has S configuration. It is also related to or classified as sulforaphane  .
The molecule [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2 [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2 is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is manzamine A . It is also related to or classified as alkaloid  . It is also related to or classified as isoquinolines , beta-carbolines .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP.
The molecule [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(=O)CC[C@]4(C)C3=CC[C@]12C [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(=O)CC[C@]4(C)C3=CC[C@]12C is Hypocrellol C. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule [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 [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 is (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol. It is also related to or classified as aldehyde  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .
The molecule C=CC#N C=CC#N 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 [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 [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 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 C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 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 [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 [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 is Hypocrellol B. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 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 C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O 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 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 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 [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 [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 is Hypocrellol A. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule [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 [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 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 [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 [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 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 CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O 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 [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 [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 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 [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 [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 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 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 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 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 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 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 [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 [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 is Trichothecinol B. It has the role of metabolite . It is also related to or classified as trichothecene  .
The molecule 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 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 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 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 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 [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] [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] is Crotocin. It has the role of metabolite . It is also related to or classified as trichothecene  .
The molecule [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 [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 is (23S)-23,25,26-trihydroxycalciol. It has the role of human metabolite . It is also related to or classified as hydroxycalciol  .
The molecule C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O 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 [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 [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 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 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 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 CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3 CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3 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 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 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 is Roseotoxin S. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule 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 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 CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC 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 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 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 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 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 is Guangomide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O 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 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 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 [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 [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 is Trichothecene analogue. It has the role of metabolite . It is also related to or classified as oxacycle .
The molecule 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 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 is LSM-37912. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 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 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 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 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 C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N 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 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 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 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 [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 [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 is Trichothosporon A, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .