1.0 2010-04-08 22:12:38 UTC 2019-11-26 03:13:45 UTC FDB016773 Gallocatechin-(4alpha->8)-epicatechin Isolated from Camellia sinensis assamica (Assam tea). Gallocatechin-(4alpha->8)-epicatechin is found in tea and broad bean. Gallocatechin-(4alpha->8)-epicatechin Gallocatechin(4a->8)epicatechin C30H26O13 594.5196 594.137340918 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 79199-56-7 O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1 ZYDDITZPGFXQSD-QKFRQTJPSA-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 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers B-type proanthocyanidins Benzene and substituted derivatives Catechols Epigallocatechins Hydrocarbon derivatives Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound B-type proanthocyanidin Benzenetriol Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Catechol Chromane Epigallocatechin Ether Flavan Flavan-3-ol Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Proanthocyanidin Pyrogallol derivative Secondary alcohol biflavonoid hydroxyflavan polyphenol proanthocyanidin logp 2.22 ALOGPS logs -3.53 ALOGPS solubility 1.76e-01 g/l ALOGPS logp 2.81 ChemAxon pka_strongest_acidic 8.56 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 594.5196 ChemAxon mono_mass 594.137340918 ChemAxon smiles O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O ChemAxon formula C30H26O13 ChemAxon inchi InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1 ChemAxon inchikey ZYDDITZPGFXQSD-QKFRQTJPSA-N ChemAxon polar_surface_area 240.99 ChemAxon refractivity 148.49 ChemAxon polarizability 56.45 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 13 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91107 Specdb::MsMs 91108 Specdb::MsMs 91109 Specdb::MsMs 154428 Specdb::MsMs 154429 Specdb::MsMs 154430 Specdb::MsMs 2460967 Specdb::MsMs 2460968 Specdb::MsMs 2460969 Specdb::MsMs 2477267 Specdb::MsMs 2477268 Specdb::MsMs 2477269 Specdb::CMs 25358 Specdb::CMs 45505 Specdb::CMs 282989 Specdb::CMs 438769 Specdb::CMs 438770 Specdb::CMs 438771 Specdb::CMs 438772 Specdb::CMs 438773 Specdb::CMs 438774 Specdb::CMs 438775 Specdb::CMs 438776 Specdb::CMs 438777 Specdb::CMs 438778 Specdb::CMs 438779 Specdb::CMs 438780 Specdb::CMs 438781 Specdb::CMs 438782 Specdb::CMs 438783 Specdb::CMs 438784 Specdb::CMs 438785 Specdb::CMs 438786 Specdb::CMs 438787 Specdb::CMs 438788 Specdb::CMs 438789 Specdb::CMs 438790 HMDB37653 #<Reference:0x000055ce326a66d8> Black tea Type 1 2.25 2.25 2.25 mg/100 g Broad bean Type 1 specific Vicia faba 3906 Green tea Type 1 2.25 2.25 2.25 mg/100 g Herbal tea Type 1 2.25 2.25 2.25 mg/100 g Red tea Type 1 2.25 2.25 2.25 mg/100 g Tea Type 1 specific Camellia sinensis 4442 2.25 2.25 2.25 mg/100 g