1.0 2010-04-08 22:07:18 UTC 2025-11-18 23:02:48 UTC FDB006782 Flavan-3-ol Epicatechin 3-(4-methylgallate) is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Thus, epicatechin 3-(4-methylgallate) is considered to be a flavonoid lipid molecule. Epicatechin 3-(4-methylgallate) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin 3-(4-methylgallate) can be found in tea, which makes epicatechin 3-(4-methylgallate) a potential biomarker for the consumption of this food product. C23H20O10 456.3989 456.10564686 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate 108907-44-4 COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1 BXDRTHBTGNNTEW-NHCUHLMSSA-N belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Catechin gallates Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Catechols Gallic acid and derivatives Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds P-methoxybenzoic acids and derivatives Phenoxy compounds Resorcinols m-Hydroxybenzoic acid esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Catechol Chromane Ether Gallic acid or derivatives Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-methoxybenzoic acid or derivatives Phenol Phenol ether Phenoxy compound Resorcinol Flavans, Flavanols and Leucoanthocyanidins logp 2.84 ALOGPS logs -4.22 ALOGPS solubility 2.77e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_acidic 8.74 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate ChemAxon average_mass 456.3989 ChemAxon mono_mass 456.10564686 ChemAxon smiles COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O ChemAxon formula C23H20O10 ChemAxon inchi InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1 ChemAxon inchikey BXDRTHBTGNNTEW-NHCUHLMSSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 114.25 ChemAxon polarizability 43.99 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18849 Specdb::CMs 46366 Specdb::CMs 153047 Specdb::MsMs 72000 Specdb::MsMs 72001 Specdb::MsMs 72002 Specdb::MsMs 130788 Specdb::MsMs 130789 Specdb::MsMs 130790 Specdb::MsMs 2689046 Specdb::MsMs 2689047 Specdb::MsMs 2689048 Specdb::MsMs 2993510 Specdb::MsMs 2993511 Specdb::MsMs 2993512 HMDB0039328 Pomegranate Type 1 specific Punica granatum 22663