1.0 2010-04-08 22:12:38 UTC 2019-11-26 03:13:45 UTC FDB016766 Epigallocatechin-(4beta->8)-epicatechin 3'-gallate Isolated from tea Thea sinensis. Epigallocatechin-(4beta->8)-epicatechin 3'-gallate is found in tea. Epigallocatechin-(4beta->8)-epicatechin 3-gallate Epigallocatechin-(4beta->8)-epicatechin 3'-gallate Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester Epigallocatechin(4b->8)epicatechin 3-O-gallate C37H30O17 746.63 746.148299506 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 126715-82-0 O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 LQQNPVZIFKLQPE-RGOYVLDUSA-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 Benzoyl derivatives Carboxylic acid esters Catechin gallates Catechols Epigallocatechins Galloyl esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 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 Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Bi- and polyflavonoid skeleton Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Catechol Chromane Epigallocatechin Ether Flavan Flavan-3-ol 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 Proanthocyanidin Pyrogallol derivative Secondary alcohol Condensed tannins (Proanthocyanidins) Proanthocyanidins Proanthocyanidins proanthocyanidin logp 3.21 ALOGPS logs -3.83 ALOGPS solubility 1.11e-01 g/l ALOGPS logp 4.4 ChemAxon pka_strongest_acidic 8 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 746.63 ChemAxon mono_mass 746.148299506 ChemAxon smiles O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C37H30O17 ChemAxon inchi InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 ChemAxon inchikey LQQNPVZIFKLQPE-RGOYVLDUSA-N ChemAxon polar_surface_area 307.75 ChemAxon refractivity 184.25 ChemAxon polarizability 71.24 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80589 Specdb::MsMs 80590 Specdb::MsMs 80591 Specdb::MsMs 141495 Specdb::MsMs 141496 Specdb::MsMs 141497 Specdb::MsMs 2780020 Specdb::MsMs 2780021 Specdb::MsMs 2780022 Specdb::MsMs 2925442 Specdb::MsMs 2925443 Specdb::MsMs 2925444 Specdb::CMs 773470 Specdb::CMs 773471 Specdb::CMs 773472 Specdb::CMs 773473 Specdb::CMs 773474 Specdb::CMs 773475 Specdb::CMs 773476 Specdb::CMs 773477 Specdb::CMs 773478 Specdb::CMs 773479 Specdb::CMs 773480 Specdb::CMs 773481 Specdb::CMs 773482 Specdb::CMs 773483 Specdb::CMs 773484 Specdb::CMs 773485 Specdb::CMs 773486 Specdb::CMs 773487 Specdb::CMs 773488 Specdb::CMs 773489 Specdb::CMs 773490 Specdb::CMs 773491 Specdb::CMs 773492 Specdb::CMs 773493 Specdb::CMs 773494 HMDB37650 #<Reference:0x000055ce3228c138> Black tea Type 1 2.8 2.8 2.8 mg/100 g Green tea Type 1 2.8 2.8 2.8 mg/100 g Herbal tea Type 1 2.8 2.8 2.8 mg/100 g Red tea Type 1 2.8 2.8 2.8 mg/100 g Tea Type 1 specific Camellia sinensis 4442 2.8 2.8 2.8 mg/100 g