1.0 2012-01-20 01:16:36 UTC 2025-11-19 02:59:57 UTC FDB029968 4'-Methylepigallocatechin A polyphenol metabolite detected in biological fluids [PhenolExplorer] 4'-Methylepigallocatechin 4'-O-Methylepigallocatechin C16H16O7 320.294 320.089602866 (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ourateacatechin COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 ITDYPNOEEHONAH-UKRRQHHQSA-N belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Epigallocatechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Oxacyclic compounds Phenoxy compounds Polyols Resorcinols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Epigallocatechin Ether Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Polyol Resorcinol Secondary alcohol Flavans, Flavanols and Leucoanthocyanidins catechin logp 0.98 ALOGPS logs -2.79 ALOGPS solubility 5.21e-01 g/l ALOGPS logp 1.64 ChemAxon pka_strongest_acidic 9.2 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 320.294 ChemAxon mono_mass 320.089602866 ChemAxon smiles COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O ChemAxon formula C16H16O7 ChemAxon inchi InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 ChemAxon inchikey ITDYPNOEEHONAH-UKRRQHHQSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 80.46 ChemAxon polarizability 31.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1302313 Specdb::MsMs 1302314 Specdb::MsMs 1302315 Specdb::MsMs 1416892 Specdb::MsMs 1416893 Specdb::MsMs 1416894 Specdb::MsMs 3607483 Specdb::MsMs 3607484 Specdb::MsMs 3607485 Specdb::MsMs 3607486 Specdb::MsMs 3607487 Specdb::MsMs 3607488