1.0 2010-04-08 22:14:22 UTC 2025-11-19 02:19:50 UTC FDB019459 Theadibenzotropolone A Constituent of black tea (Camellia sinensis). Theadibenzotropolone A is found in tea. C50H38O21 974.8241 974.190558278 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate 5,7-dihydroxy-2-[1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2O)C(=O)C(O)=C1 InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64) LEZCABNDEPYEFZ-UHFFFAOYSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans 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 Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tropolones Vinylogous acids 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 Benzenoid Benzopyran Carboxylic acid derivative Carboxylic acid ester Catechin Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Tropolone Tropone Vinylogous acid logp 3.74 ALOGPS logs -3.79 ALOGPS solubility 1.58e-01 g/l ALOGPS logp 5.83 ChemAxon pka_strongest_acidic 7.64 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate ChemAxon average_mass 974.8241 ChemAxon mono_mass 974.190558278 ChemAxon smiles OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2O)C(=O)C(O)=C1 ChemAxon formula C50H38O21 ChemAxon inchi InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64) ChemAxon inchikey LEZCABNDEPYEFZ-UHFFFAOYSA-N ChemAxon polar_surface_area 371.35 ChemAxon refractivity 247.82 ChemAxon polarizability 96.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 20 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80211 Specdb::MsMs 80212 Specdb::MsMs 80213 Specdb::MsMs 141015 Specdb::MsMs 141016 Specdb::MsMs 141017 Specdb::MsMs 2747683 Specdb::MsMs 2747684 Specdb::MsMs 2747685 Specdb::MsMs 2931723 Specdb::MsMs 2931724 Specdb::MsMs 2931725 HMDB39809 #<Reference:0x000055ce333240e0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442