1.0 2010-04-08 22:12:51 UTC 2025-11-19 01:52:09 UTC FDB017115 Epicatechin 3-(3-methylgallate) Isolated from green China tea (Camellia sinensis) leaves. Epicatechin 3-(3-methylgallate) is found in tea. (-)-Epicatechin 3-O-(3-O-methyl)-gallate 3-O-(3-Methylgalloyl)epicatechin Epicatechin 3-(3-methylgallate) Epicatechin 3-O-(3-O-methylgallate) C23H20O10 456.3989 456.10564686 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-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 83104-86-3 COC1=CC(=CC(O)=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/c1-31-19-6-11(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 XGTBMCGGGJLOPS-IFMALSPDSA-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 Hydrolyzable tannins M-methoxybenzoic acids and derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl 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 Dihydroxybenzoic acid Ether Gallic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Hydroxyflavonoid M-hydroxybenzoic acid ester M-methoxybenzoic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenoxy compound Tannin Flavans, Flavanols and Leucoanthocyanidins logp 2.86 ALOGPS logs -4.21 ALOGPS solubility 2.79e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_acidic 8.61 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate ChemAxon average_mass 456.3989 ChemAxon mono_mass 456.10564686 ChemAxon smiles COC1=CC(=CC(O)=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/c1-31-19-6-11(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 ChemAxon inchikey XGTBMCGGGJLOPS-IFMALSPDSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 114.25 ChemAxon polarizability 44.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20933 Specdb::CMs 45603 Specdb::CMs 130408 Specdb::CMs 138142 Specdb::MsMs 91992 Specdb::MsMs 91993 Specdb::MsMs 91994 Specdb::MsMs 155526 Specdb::MsMs 155527 Specdb::MsMs 155528 Specdb::MsMs 2835603 Specdb::MsMs 2835604 Specdb::MsMs 2835605 Specdb::MsMs 2873081 Specdb::MsMs 2873082 Specdb::MsMs 2873083 HMDB37945 #<Reference:0x000055ce305fed90> Black tea Type 1 50.45 50.45 50.45 mg/100 g Green tea Type 1 50.45 50.45 50.45 mg/100 g Herbal tea Type 1 50.45 50.45 50.45 mg/100 g Red tea Type 1 50.45 50.45 50.45 mg/100 g Tea Type 1 specific Camellia sinensis 4442 50.45 50.45 50.45 mg/100 g