1.0 2012-01-13 17:26:01 UTC 2025-11-19 02:59:16 UTC FDB029827 4',4''-Dimethylepigallocatechin 3-gallate A polyphenol metabolite detected in biological fluids [PhenolExplorer] 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 4',4''-Dimethyl-(-)-epigallocatechin 3-gallate 4',4''-Dimethylepigallocatechin 3-gallate 4',4''-O-Dimethylepigallocatechin 3-O-gallate 4',4"-dimethyl-(-)-epigallocatechin 3-gallate 4',4"-O-dimethylepigallocatechin 3-O-gallate C24H22O11 486.4249 486.116211546 (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1 InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1 HFWSXNDMKGHKRD-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'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Epigallocatechins 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 4p-methoxyflavonoid-skeleton 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 Chromane Epigallocatechin 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 logp 2.94 ALOGPS logs -4.16 ALOGPS solubility 3.38e-02 g/l ALOGPS logp 3.37 ChemAxon pka_strongest_acidic 8.84 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate ChemAxon average_mass 486.4249 ChemAxon mono_mass 486.116211546 ChemAxon smiles COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1 ChemAxon formula C24H22O11 ChemAxon inchi InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1 ChemAxon inchikey HFWSXNDMKGHKRD-NHCUHLMSSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 120.71 ChemAxon polarizability 47.37 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18204 Specdb::CMs 47451 Specdb::CMs 156988 Specdb::MsMs 306346 Specdb::MsMs 306347 Specdb::MsMs 306348 Specdb::MsMs 349963 Specdb::MsMs 349964 Specdb::MsMs 349965 Specdb::MsMs 2446081 Specdb::MsMs 2446082 Specdb::MsMs 2446083 Specdb::MsMs 2515812 Specdb::MsMs 2515813 Specdb::MsMs 2515814 HMDB41668 #<Reference:0x00007f08e02bb7f0>