mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)I(=O)=O</smiles> is a benzoic acid compound having an iodyl substituent at the ortho-position. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-1,3-dioxobenziodoxole.
The molecule <smiles>CC1=C(C(=NO1)C)CSC2=NN=C3N2C(=CS3)C4=CC=CC=C4</smiles> is 3,5-dimethyl-4-[[(5-phenyl-3-thiazolo[2,3-c][1,2,4]triazolyl)thio]methyl]isoxazole. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)O)O)O</smiles> is a glucarolactone formed via intramolecular cyclocondensation of the 5-hydroxy and 1-carboxy groups of D-glucaric acid. It is a carbohydrate acid and a glucarolactone. It derives from a D-glucaric acid. It is a conjugate acid of a D-glucaro-1,5-lactone(1-).
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O</smiles> is a polynucleotide comprised of 2'-deoxycytidine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxycytidine 5'-monophosphate residue, a dCMP 3'-end residue and a dCMP 5'-end residue.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is conjugate base of 2,5-didehydro-D-gluconic acid. Its functional parent is D-gluconate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a serotonergic antagonist and a 5-hydroxytryptamine 2A receptor inverse agonist. It contains a pimavanserin(1+).
The molecule <smiles>O(C)C1=CC2=C(NC=C2C[C@H]([NH3+])C(=O)[O-])C=C1</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC1CC2=CC=CC=C2N1C3=NC=NC4=C3N=NN4CC5=CC=CC=C5</smiles> is 7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylmethyl)triazolo[4,5-d]pyrimidine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1=CC=C(C(=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C5(C6=CC(=C(C=C6OC7=CC(=C(C=C75)Cl)[O-])[O-])Cl)OC4=O)N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+]</smiles> is a xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye and an organic potassium salt. It contains a calcium green 1(6-). It derives from a fluorescein.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O</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. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and an acetate ester. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NC1=NN=C(S1)S(=O)(=O)N</smiles> is a sulfonamide, a member of thiadiazoles and a monocarboxylic acid amide. It has a role as a diuretic, an anticonvulsant and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a conjugate acid of an acetazolamide(1-). It derives from a hydride of a 1,3,4-thiadiazole.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has the role of epitope. Its functional parent is alpha-D-galactosamine. It is also related to or classified as N-acetyl-D-galactosamine .
The molecule <smiles>[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC</smiles> is A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt, 1,3-benzoxazoles.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](CC(=O)O)(C(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group It derives from a citric acid and a coenzyme A. It is a conjugate acid of a (3S)-citryl-CoA(6-).
The molecule <smiles>CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3O</smiles> is 2-hydroxybenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(O)c1cc2C(=O)c3cccc(O)c3C(=O)c2o1</smiles> is A naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, 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 phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as p-quinones, naphthofuran.
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](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as dicarboxylic acid, dihydroxyflavanone.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O)N</smiles> is a molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of a molybdopterin adenine dinucleotide(3-).
The molecule <smiles>CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)OC)O)(C)C</smiles> is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is an organic heterotetracyclic compound, a member of phenols, an aromatic ether and a cyclic ether.
The molecule <smiles>COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1</smiles> is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5R,6S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone and a disaccharide derivative. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule <smiles>C[C@H](O)c1cc2C(=O)c3c(O)cccc3C(=O)c2o1</smiles> is A naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, 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 phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as p-quinones, naphthofuran.
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](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp having beta-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>S(CC1OC(OP([O-])([O-])=O)[C@H](O)[C@@H]1O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(\C=C\CCCC(O)=O)c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as dicarboxylic acid, dihydroxyflavanone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1CC[C@]45[C@@H]3CC[C@H](C4)[C@@](C5)(C)O)COC2=O</smiles> is a kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a plant metabolite and an anti-HIV agent. It is a diterpene lactone, a kaurane diterpenoid, a tertiary alcohol and an organic heteropentacyclic compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O)O</smiles> is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin.
The molecule <smiles>O=C(O)[C@@H](NC(=O)C)C(C)C</smiles> is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a conjugate acid of N-acetyl-L-valinate. It is also related to or classified as N-acetyl-L-amino acid, L-valine derivative.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <smiles>COc1cc(CC[C@@H](O)CC(=O)CCc2ccccc2)ccc1O</smiles> is A beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine.   It is also related to or classified as beta-L-galactoside . It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, dihydroxyflavanone.
The molecule <smiles>C1C(OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols, a monosaccharide derivative and a beta-D-glucoside. It derives from a hydrangenol.
The molecule <smiles>C[Te]C</smiles> is an organotellurium compound in which the tellurium atom is covalently bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has a role as a bacterial xenobiotic metabolite.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)CO)O)O</smiles> is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](CCO)CC\C=C(/C)C(O)=O</smiles> is A monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has the role of metabolite. It has the role of bone density conservation agent. It is also related to or classified as monoterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranose. It is also related to or classified as glycoside . It is also related to or classified as S-glycosyl compound.
The molecule <smiles>C1=CC(=CC=C1C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has a role as a plant metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a quercetin O-glycoside, a tetrahydroxyflavone and a benzoate ester. It derives from a quercetin 3-O-beta-D-galactopyranoside and a 4-hydroxybenzoic acid.
The molecule <smiles>OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A racemate composed of equimolar concentrations of chartaceone A1, A2, A3 and A4. It has been isolated from the barks of Cryptocarya chartacea. It has the role of plant metabolite. It is also related to or classified as racemate.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](OO)C(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C</smiles> is A labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as peroxol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. Its functional parent is alpha-D-mannose. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O</smiles> is A  quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 6, 11, 12, 14, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as enone . It is also related to or classified as organic heteropentacyclic compound, heptol, quassinoid.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-).
The molecule <smiles>CCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.
The molecule <smiles>CC/C(=C(\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3</smiles> is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen.
The molecule <smiles>C([C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(=O)NCC([O-])=O</smiles> is S-adenosylglutathione(1-). Its functional parent is glutathionate(1-).  It is also related to or classified as S-substituted glutathione(1-) . It is also related to or classified as adenosines.