1.0 2010-04-08 22:13:58 UTC 2025-11-19 02:15:13 UTC FDB018846 Prodelphinidin B5 3,3'-digallate Isolated from bark of Myrica rubra (Chinese bayberry). Prodelphinidin B5 3,3'-digallate is found in tea and fruits. 3-O-Galloylepigallocatechin-(4beta->6)-epigallocatechin-3-O-gallate 3,3'-Di-O-galloylprodelphinidin B5 3,3'-Digalloylprodelphinidin B5 Prodelphinidin B5 3,3'-digallate C44H34O22 914.7276 914.154172772 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 86588-87-6 OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2 LXQFRGHXODSYNA-UHFFFAOYSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids 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 B-type proanthocyanidins Benzoyl derivatives Carboxylic acid esters Catechin gallates Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives 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 Aromatic heteropolycyclic compound B-type proanthocyanidin Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Bi- and polyflavonoid skeleton Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Chromane Dicarboxylic acid or derivatives Epigallocatechin Ether Flavan Flavan-3-ol Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Proanthocyanidin Pyrogallol derivative logp 3.63 ALOGPS logs -3.67 ALOGPS solubility 1.96e-01 g/l ALOGPS logp 5.68 ChemAxon pka_strongest_acidic 7.75 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 914.7276 ChemAxon mono_mass 914.154172772 ChemAxon smiles OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O ChemAxon formula C44H34O22 ChemAxon inchi InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2 ChemAxon inchikey LXQFRGHXODSYNA-UHFFFAOYSA-N ChemAxon polar_surface_area 394.74 ChemAxon refractivity 222 ChemAxon polarizability 87.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70239 Specdb::MsMs 70240 Specdb::MsMs 70241 Specdb::MsMs 128697 Specdb::MsMs 128698 Specdb::MsMs 128699 Specdb::MsMs 2308788 Specdb::MsMs 2308789 Specdb::MsMs 2308790 Specdb::MsMs 2654177 Specdb::MsMs 2654178 Specdb::MsMs 2654179 HMDB39300 #<Reference:0x000055ce31a0fd20> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442