1.0 2019-10-16 14:25:00 UTC 2025-11-19 03:06:44 UTC FDB093704 Epigallocatechin-3-gallate C22H18O11 458.3717 458.084911418 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (-)-epigallocatechin gallate [H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-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 Benzoyl derivatives Carboxylic acid esters Epigallocatechins Galloyl esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives 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 Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Epigallocatechin Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester 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 Polyol Pyrogallol derivative Flavan 3-ols Proanthocyanidins Proanthocyanidins catechin gallate ester polyphenol logp 2.38 ALOGPS logs -3.80 ALOGPS solubility 7.28e-02 g/l ALOGPS logp 3.08 ChemAxon pka_strongest_acidic 7.99 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 458.3717 ChemAxon mono_mass 458.084911418 ChemAxon smiles [H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C22H18O11 ChemAxon inchi InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 ChemAxon inchikey WMBWREPUVVBILR-WIYYLYMNSA-N ChemAxon polar_surface_area 197.37 ChemAxon refractivity 111.75 ChemAxon polarizability 43.27 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18731 Specdb::CMs 38533 Specdb::CMs 157127 Specdb::CMs 158956 Specdb::CMs 280156 Specdb::MsMs 102225 Specdb::MsMs 102226 Specdb::MsMs 102227 Specdb::MsMs 168000 Specdb::MsMs 168001 Specdb::MsMs 168002 Specdb::MsMs 285921 Specdb::MsMs 285922 Specdb::MsMs 285923 Specdb::MsMs 285924 Specdb::MsMs 285925 Specdb::MsMs 285926 Specdb::MsMs 373929 Specdb::MsMs 373930 Specdb::MsMs 373931 Specdb::MsMs 373932 Specdb::MsMs 373933 Specdb::MsMs 373934 Specdb::MsMs 374463 Specdb::MsMs 439826 Specdb::MsMs 439827 Specdb::MsMs 440523 Specdb::MsMs 440524 Specdb::MsMs 450042 Specdb::MsMs 450043 HMDB0003153 FOBI:030489 Black tea Type 1 Green tea Type 1