1.0 2010-04-08 22:05:22 UTC 2025-11-18 22:37:23 UTC FDB002426 Theaflavin 3,3'-digallate Constituent of black tea and commercial oolong tea. Theaflavin 3,3'-digallate is found in tea, german camomile, and peppermint. Theaflavin 3,3'-di-O-gallate Theaflavin 3,3'-digallate C43H32O20 868.7022 868.148693464 2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 30462-35-2 OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56) ZEASWHWETFMWCV-UHFFFAOYSA-N belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 8-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-O-methylated flavonoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-methoxyflavonoid-skeleton 8-methoxyflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Vinylogous acid Flavones and Flavonols logp 3.78 ALOGPS logs -3.92 ALOGPS solubility 1.04e-01 g/l ALOGPS melting_point Mp 226-230° dec. logp 6 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 868.7022 ChemAxon mono_mass 868.148693464 ChemAxon smiles OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C43H32O20 ChemAxon inchi InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56) ChemAxon inchikey ZEASWHWETFMWCV-UHFFFAOYSA-N ChemAxon polar_surface_area 351.12 ChemAxon refractivity 215.8 ChemAxon polarizability 83.7 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62685 Specdb::MsMs 62686 Specdb::MsMs 62687 Specdb::MsMs 119460 Specdb::MsMs 119461 Specdb::MsMs 119462 Specdb::MsMs 3048434 Specdb::MsMs 3048435 Specdb::MsMs 3048436 Specdb::MsMs 3118196 Specdb::MsMs 3118197 Specdb::MsMs 3118198 HMDB30551 #<Reference:0x000055ce3272d0e8> Black tea Type 1 0.451675 3.521775775 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 0.451675 3.521775775 0.0 mg/100 g Herbal tea Type 1 0.213636 1.75 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 0.213636 1.75 0.0 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.451675 3.521775775 0.0 mg/100 g Anti methicillin-resistant Staphylococcus aureus 447 A substance that kills or slows the growth of bacteria. Immunostimulant 1032 A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Its mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity. 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.