mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide derivative that is beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)N</smiles> is a thirteen-membered polypeptide comprising the sequence Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr. Corresponds to the P01149[90-102] fragment of mating factor alpha-1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
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]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(O)C(O)=C3</smiles> is Alluaudiol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is an N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a glycosylglucose derivative, a beta-D-glucoside and a member of acetamides.
The molecule <smiles>CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1</smiles> is montelukast nitrile. Its functional parent is montelukast. It is also related to or classified as nitrile .
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C\C=C(/C)CCC=C(C)C</smiles> is an acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9'. It is also related to or classified as acyclic carotene.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\\C)/C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC(C)(C)C=C3C\C=C(C)/[C@]1([H])CC[C@@H]2C</smiles> is A diterpene that is produced by a cryptic type I diterpene synthase in marine-derived fungus Aspergillus flavipes. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as diterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](OC[C@H]([NH3+])C([O-])=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</smiles> is an amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is beta-(3,4-dihydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and a member of catechols. It derives from a hydroxytyrosol.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene having the structure 7',8'-dihydro-psi,psi-carotene with cis-double bonds at C-7, C-9 and C-9'. It is also related to or classified as acyclic carotene.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which the 2- and 3-acyl groups are both specified as oleoyl. It is a 2,3-diacyl-sn-glycerol and a dioleoylglycerol. It derives from an oleic acid. It is an enantiomer of a 1,2-dioleoyl-sn-glycerol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc(=O)[nH]c2nc[nH]c12</smiles> is an oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group. It is also related to or classified as oxopurine.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a monocarboxylic acid and an aromatic amide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a monoterpene glycoside with formula C23H28O11, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite and a neuroprotective agent. It is a benzoate ester, a gamma-lactone, a beta-D-glucoside, a monoterpene glycoside, a secondary alcohol and a bridged compound.
The molecule <smiles>N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O)[H])=O</smiles> is A cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-). It is also related to or classified as cyclic purine nucleotide.
The molecule <smiles>Nc1ccccc1S([O-])(=O)=O</smiles> is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is also related to or classified as aminobenzenesulfonate .
The molecule <smiles>O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O</smiles> is the 5-deoxygenated analogue of D-glucuronic acid. Its functional parent is D-glucuronic acid. It is a conjugate acid of 5-deoxy-D-glucuronate. It is also related to or classified as glucuronic acids.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)O)(CCCC2(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is a conjugate base of a peregrinol diphosphate.
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)OC</smiles> is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol.
The molecule <smiles>S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>C/C(=C\\C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C</smiles> is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has a role as a plant metabolite and a plant growth retardant. It is an enal, an apo carotenoid sesquiterpenoid and an epoxide.
The molecule <smiles>CCCCCCCC\C=C/CC(=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</smiles> is cis-dodec-3-enoyl-CoA. Its functional parent is coenzyme A. Its functional parent is cis-3-dodecenoic acid. It is a conjugate acid of cis-dodec-3-enoyl-CoA(4-). It is also related to or classified as dodecenoyl-CoA .
The molecule <smiles>CC(=NO)C([O-])=O</smiles> is conjugate base of pyruvic oxime. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)[C@@]3(CC[C@H]4[C@@]3(C4)C)C)[C@@]5(CC[C@H]6[C@@]5(C6)C)C)O</smiles> is a sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an algal metabolite. It is a sesquiterpenoid, a member of biphenyls and a member of phenols.
The molecule <smiles>CCCCCCCCC/C=C\\C(=O)NC1CC1</smiles> is an enamide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
The molecule <smiles>[Cl-].[N+]1(=C(SC2=C1C=C(C3=NC4=CC=CC=C4S3)C=C2)/C=C/C=C/5\N(C=6C=C(C7=NC=8C=CC=CC8S7)C=CC6S5)CC)CC</smiles> is (2E)-5-(1,3-Benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole;chloride. It has the role of anticoronaviral agent. It is also related to or classified as benzothiazoles.
The molecule <smiles>CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C</smiles> is a hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group. A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts). It has a role as a thrombopoietin receptor agonist and a xenobiotic. It is a member of hydrazines, a member of pyrazoles and a member of benzoic acids.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)OC</smiles> is 6-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1N([C@H](C(=O)NC1=C)CC2=CC=CC=C2)C</smiles> is Streptodiketopiperazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside and a monosaccharide derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F</smiles> is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester.
The molecule <smiles>O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O</smiles> is A cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has the role of bacterial metabolite. Its functional parent is phosphonoformic acid. Its functional parent is cytidine 5'-monophosphate. It is a conjugate acid of CMP-5'-phosphonoformate(3-). It is also related to or classified as cytidine 5'-phosphate, monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-])O</smiles> is a flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial agent, a non-steroidal anti-inflammatory drug and a metabolite. It is a conjugate base of an apigenin 7-O-beta-D-glucoside.
The molecule <smiles>N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O)O)[H])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2</smiles> is conjugate acid of pseudotropine. It is a conjugate acid of pseudotropine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4</smiles> is 2-cyano-2-[3-[4-(phenylmethyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as N-arylpiperazine.
The molecule <smiles>CC1([C@@H]2CC/C(=C(\\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/[C@H]1C2)C</smiles> is a monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a monoterpene glycoside and a disaccharide derivative. It derives from a beta-pinene.
The molecule <smiles>C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1</smiles> is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin F. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CC1CC(=O)C2(C3=C(C=CC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O</smiles> is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has a role as an antibacterial agent. It is an angucycline antibiotic, a member of phenols, a member of p-quinones and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a tetradecanoate ester. It derives from a tetradecanoic acid.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCO</smiles> is any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an isoprenoid and a polyprenol.
The molecule <smiles>CC1(C2=C(C=CC(=C2OC)OC)C3=C4C1=NC=CC4=CC(=C3)OC)O</smiles> is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol.
The molecule <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as glycosylglucose.
The molecule <smiles>O=P(OP(C([O-])=O)(=O)[O-])([O-])OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O</smiles> is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
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\\COP(=O)(O)O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-).
The molecule <smiles>C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> is 7-(4-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-chromen-4-one. It has the role of anticoronaviral agent. It is also related to or classified as hydroxyflavan.
The molecule <smiles>CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C</smiles> is a diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a secondary alcohol and a member of phenols. It derives from a hydride of a podocarpane.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose.