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Epicatechin 3-O-(3-O-methylgallate)

PubChem CID: 467296

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Compound Synonyms 83104-86-3, Epicatechin 3-O-(3-O-methylgallate), (-)-ECG-3''-O-ME, (-)-Epicatechin-3-(3''-O-methyl) gallate, CHEMBL158521, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate, (-)-Epicatechin 3-(3-O-methylgallate), (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4-dihydroxy-5-methoxybenzoate, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate, CHEBI:136553, 3-O-(3-Methylgalloyl)epicatechin, DTXSID501292655, HY-N8802, BDBM50296236, epicatechin 3-(3'-O-methylgallate), LMPK12020093, AKOS040761682, Epicatechin 3-O-(3-O-methyl)gallate, epicatechin 3-O-(3'-O-methylgallate), FS-7487, (-)-epicatechin 3-(3'-O-methylgallate), (-)-epicatechin 3-O-(3'-O-methylgallate), CS-0149099, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4-dihydroxy-5-methoxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4-dihydroxy-5-methoxy-benzoate, 3,4-Dihydroxy-5-methoxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1
Np Classifier Class Flavan-3-ols
Deep Smiles COcccccc6O))O)))C=O)O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Description Isolated from green China tea (Camellia sinensis) leaves. Epicatechin 3-(3-methylgallate) is found in tea.
Scaffold Graph Node Level OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 676.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P50281, P09237, P08253
Iupac Name [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT4015, NPT568
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C23H20O10
Scaffold Graph Node Bond Level O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key XGTBMCGGGJLOPS-IFMALSPDSA-N
Silicos It Class Soluble
Fcsp3 0.1739130434782608
Logs -4.065
Rotatable Bond Count 5.0
Logd 1.645
Synonyms (-)-Epicatechin 3-O-(3-O-methyl)-gallate, 3-O-(3-Methylgalloyl)epicatechin, Epicatechin 3-(3-methylgallate), Epicatechin 3-O-(3-O-methylgallate), (-)-epicatechin-3-o(3-o-methyl)-gallate
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name Epicatechin 3-O-(3-O-methylgallate)
Prediction Hob Swissadme 0.0
Exact Mass 456.106
Formal Charge 0.0
Monoisotopic Mass 456.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 456.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.9088349636363646
Inchi InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
Smiles COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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