1.0 2010-04-08 22:12:30 UTC 2025-11-19 01:47:52 UTC FDB016544 4beta-(2-Aminoethylthio)epicatechin 3-gallate Constituent of Vitis vinifera (wine grape). 4beta-(2-Aminoethylthio)epicatechin 3-gallate is found in alcoholic beverages and fruits. 4beta-(2-Aminoethylthio)epicatechin 3-gallate C24H23NO10S 517.505 517.104266651 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate NCCSC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2 BUOJWHRWJNBBQB-UHFFFAOYSA-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 Amino acids and derivatives Benzoyl derivatives Carboxylic acid esters Catechols Dialkylthioethers Galloyl esters Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Polyols Pyrogallols and derivatives Sulfenyl 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 Amine Amino acid or derivatives Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Catechol Chromane Dialkylthioether Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Primary aliphatic amine Primary amine Pyrogallol derivative Sulfenyl compound Thioether logp 1.91 ALOGPS logs -3.77 ALOGPS solubility 8.82e-02 g/l ALOGPS logp 1.74 ChemAxon pka_strongest_acidic 8.01 ChemAxon pka_strongest_basic 9.81 ChemAxon iupac 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 517.505 ChemAxon mono_mass 517.104266651 ChemAxon smiles NCCSC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 ChemAxon formula C24H23NO10S ChemAxon inchi InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2 ChemAxon inchikey BUOJWHRWJNBBQB-UHFFFAOYSA-N ChemAxon polar_surface_area 203.16 ChemAxon refractivity 129.93 ChemAxon polarizability 50.42 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9624 Specdb::CMs 45411 Specdb::CMs 178260 Specdb::CMs 178261 Specdb::CMs 280887 Specdb::MsMs 8045 Specdb::MsMs 8046 Specdb::MsMs 8047 Specdb::MsMs 14717 Specdb::MsMs 14718 Specdb::MsMs 14719 Specdb::MsMs 2789835 Specdb::MsMs 2789836 Specdb::MsMs 2789837 Specdb::MsMs 2919827 Specdb::MsMs 2919828 Specdb::MsMs 2919829 HMDB37478 #<Reference:0x000055ce329be820> Alcoholic beverages Unknown generic Fruits Unknown generic