1.0 2019-10-16 14:24:31 UTC 2025-11-19 03:06:44 UTC FDB093703 Epicatechin-3-gallate C22H18O10 442.3723 442.089996796 (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ent-epicatechin 3-O-gallate [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 LSHVYAFMTMFKBA-FPOVZHCZSA-N belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 4'-O-methylisoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Arylsulfates Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Methoxybenzenes Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 4p-o-methylisoflavone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Isoflavone Methoxybenzene Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 2.55 ALOGPS logs -4.00 ALOGPS solubility 4.43e-02 g/l ALOGPS logp 3.38 ChemAxon pka_strongest_acidic 8.03 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 442.3723 ChemAxon mono_mass 442.089996796 ChemAxon smiles [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C22H18O10 ChemAxon inchi InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 ChemAxon inchikey LSHVYAFMTMFKBA-FPOVZHCZSA-N ChemAxon polar_surface_area 177.14 ChemAxon refractivity 109.76 ChemAxon polarizability 41.26 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 178284 Specdb::MsMs 178285 Specdb::MsMs 178286 Specdb::MsMs 180600 Specdb::MsMs 180601 Specdb::MsMs 180602 Specdb::MsMs 2738158 Specdb::MsMs 2738159 Specdb::MsMs 2738160 Specdb::MsMs 2970690 Specdb::MsMs 2970691 Specdb::MsMs 2970692 Specdb::NmrOneD 297515 Specdb::NmrOneD 297516 Specdb::NmrOneD 297517 Specdb::NmrOneD 297518 Specdb::NmrOneD 297519 Specdb::NmrOneD 297520 Specdb::NmrOneD 297521 Specdb::NmrOneD 297522 Specdb::NmrOneD 297523 Specdb::NmrOneD 297524 Specdb::NmrOneD 297525 Specdb::NmrOneD 297526 Specdb::NmrOneD 297527 Specdb::NmrOneD 297528 Specdb::NmrOneD 297529 Specdb::NmrOneD 297530 Specdb::NmrOneD 297531 Specdb::NmrOneD 297532 Specdb::NmrOneD 297533 Specdb::NmrOneD 297534 Specdb::CMs 135241 Specdb::CMs 142975 Specdb::CMs 155702 Specdb::CMs 155704 Specdb::CMs 155705 Specdb::CMs 280057 FOBI:030485