anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4 COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4 is [(8S,9R,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCC1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32 is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.
The molecule CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C is zwitterionic form of E64, a compound isolated from Aspergillus japonicus, resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .
The molecule [H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C [H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C is A meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has the role of metabolite . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as aldehyde  . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , meroterpenoid .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C is 2,2,2-trifluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is a dimethoxyflavanone, an extended flavonoid and an organic heterotricyclic compound.
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)c1ccccc1 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)c1ccccc1 is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O)O is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C is A tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .
The molecule C[C@@H](C(=O)[O-])NC(=O)C is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine.
The molecule COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1 COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1 is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of O-methyl-L-tyrosine. The major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O is A linear amino tetrasaccharide comprising alpha-D-galactosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino tetrasaccharide .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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 COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34 COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34 is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . Its functional parent is aporphine .  It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , oxacycle , organic heteropentacyclic compound , cyclic ketone .
The molecule CC1=C(C=C(C=C1[N+](=O)[O-])N)NO is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.
The molecule CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)[O-])O)C(=O)C6=C(C2=O)C=CC(=C6O)[O-] is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.
The molecule O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CNC O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CNC is SU-3. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is oleanolic acid .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule P(=O)([O-])([O-])[O-].[Mg+2].[NH4+] P(=O)([O-])([O-])[O-].[Mg+2].[NH4+] is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has the role of fertilizer . It is also related to or classified as inorganic phosphate , magnesium salt , ammonium salt .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O)O)O is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-).
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)C\C=C/CC([O-])=O 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)C\C=C/CC([O-])=O is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .
The molecule CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.
The molecule O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O is A flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , dihydroxyflavanone , flavanone glycoside .
The molecule C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3 is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine.
The molecule C(CC[NH+]=C(N)N)C[C@@H](C(=O)[O-])[NH3+] is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.
The molecule CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O is A pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is oleanolic acid .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .
The molecule CCCCCCCCNC(=O)CC1=CC(=C(C=C1)O)OC is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid.
The molecule O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O is A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3aS,8bR) configuration in the indenofuranone moiety and S at the chiral centre in the furanone ring. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one  . It is also related to or classified as synthetic strigolactone .
The molecule CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.
The molecule O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O is A flavanone glycoside that is (S)-naringenin attached to a  6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . Its functional parent is (S)-naringenin . Its functional parent is trans-4-coumaric acid . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , dihydroxyflavanone , flavanone glycoside .
The molecule C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.
The molecule C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F is (6R,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. 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 pentacyclic triterpenoid , cyclic terpene ketone .
The molecule CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule O=C1C23C(=O)NC(C2C(C)C(=CC3C=C(CCC(C(C(C1)O)O)O)C)C)CC(C)C O=C1C23C(=O)NC(C2C(C)C(=CC3C=C(CCC(C(C(C1)O)O)O)C)C)CC(C)C is Aspochalasin E. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule [H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C [H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C is A carbobicyclic compound that is 1,2,3,3a,4,5,6,7-octahydroazulene substituted by methyl groups at positions 2, 2, 4 and 8, and by a hydroxymethyl group at position 8 (the 5R,8R,8aR-stereoisomer). It is a sesquiterpenoid synthesised by heterologous expression of a sesquiterpene synthase from the basidiomycete Irpex lacteus. It is also related to or classified as sesquiterpenoid , carbobicyclic compound .
The molecule CCC1=CC=CO1 is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.
The molecule CCNc1nc(NC(C)(C)C)nc(SC)n1 CCNc1nc(NC(C)(C)C)nc(SC)n1 is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .
The molecule [H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O [H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O is A spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is agigenin . It is also related to or classified as 2alpha-hydroxy steroid , spirostanyl glycoside , pentasaccharide derivative .
The molecule C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).
The molecule CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])O)N=C(NC2=O)N is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , cyclic terpene ketone .
The molecule C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-).
The molecule CC(N)CC(N)C([O-])=O CC(N)CC(N)C([O-])=O is an alpha-amino-acid anion that is the  conjugate base of 2,4-diaminopentanoic acid. Its functional parent is valerate . It is also related to or classified as alpha-amino-acid anion .
The molecule [H][C@@]12C(=C)[C@@]34COC(=O)[C@H]3C[C@](C)(C[C@]43CC[C@]4([H])[C@](C)(C=CC(=O)OC4(C)C)[C@]13[H])C2=O [H][C@@]12C(=C)[C@@]34COC(=O)[C@H]3C[C@](C)(C[C@]43CC[C@]4([H])[C@](C)(C=CC(=O)OC4(C)C)[C@]13[H])C2=O is A meroterpenoid with formula C25H30O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .
The molecule [H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C [H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C is A natural product found in Leucosceptrum canum. It has the role of metabolite . It has the role of angiogenesis inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as butenolide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesterterpenoid , terpene ketone , organic heterotricyclic compound , terpene lactone .
The molecule CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine.
The molecule [H+].C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.[Cl-] is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.
The molecule CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . 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 pentacyclic triterpenoid , cyclic terpene ketone .
The molecule C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.
The molecule O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is lactose . It is also related to or classified as partially-defined glycan , trisaccharide .
The molecule O(C(C[N+](C)(C)C)C(=O)C)C O(C(C[N+](C)(C)C)C(=O)C)C is Acetyl-methylcholine. It is also related to or classified as ketone  . It is also related to or classified as organic amino compound .