1.0 2010-04-08 22:10:13 UTC 2025-11-18 23:37:26 UTC FDB012512 Theaflavin 3'-gallate Constituent of black tea and commercial oolong tea Theaflavin-3-gallate is a theaflavin derivative.; Theaflavin-3-gallate is a theaflavins (a black tea extract) complex. It is one of the major black tea polyphenols. Research results show that it may be responsible for the chemopreventive activity in black tea extracts (PMID: 11103814). Theaflavin 3'-gallate is found in tea, german camomile, and peppermint. Epitheaflavin monogallate TF2B Theaflavin 3'-gallate Theaflavin 3'-O-gallate Theaflavin monogallate b Theaflavin-3-gallate C36H28O16 716.5979 716.137734848 (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 28543-07-9 O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1 InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1 GPLOTACQBREROW-WQLSNUALSA-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 Cyclic ketones Galloyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols Tropolones 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 Alcohol 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 Cyclic ketone 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 Secondary alcohol Tropolone Tropone Solid logp 3.03 ALOGPS logs -3.76 ALOGPS solubility 1.23e-01 g/l ALOGPS logp 4.41 ChemAxon pka_strongest_acidic 7.58 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 716.5979 ChemAxon mono_mass 716.137734848 ChemAxon smiles O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1 ChemAxon formula C36H28O16 ChemAxon inchi InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1 ChemAxon inchikey GPLOTACQBREROW-WQLSNUALSA-N ChemAxon polar_surface_area 284.36 ChemAxon refractivity 180.03 ChemAxon polarizability 69.87 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50979 Specdb::MsMs 50980 Specdb::MsMs 50981 Specdb::MsMs 139827 Specdb::MsMs 139828 Specdb::MsMs 139829 HMDB05786 #<Reference:0x000055ce32455b90> Black tea Type 1 0.44813 4.075693963 0.0 mg/100 g German camomile Type 1 specific Matricaria recutita 127986 0.0 0.0 0.0 mg/100 g Green tea Type 1 0.44813 4.075693963 0.0 mg/100 g Herbal tea Type 1 0.159091 1.51 0.0 mg/100 g Peppermint Type 1 specific Mentha X piperita 34256 0.0 0.0 0.0 mg/100 g Red tea Type 1 0.159091 1.51 0.0 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.44813 4.075693963 0.0 mg/100 g Lipoxygenase inhibitor 1077 A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes.