1.0 2010-04-08 22:04:38 UTC 2025-11-18 22:20:21 UTC FDB000613 Isotheaflavin Present in black tea. Isotheaflavin is found in tea. Isotheaflavin C29H24O12 564.4937 564.126776232 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-5-one 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-5-one 31701-93-6 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)=C2CC1O InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38) IPMYMEWFZKHGAX-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 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 Catechin Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Tropolone Tropone Vinylogous acid logp 1.84 ALOGPS logs -3.41 ALOGPS solubility 2.19e-01 g/l ALOGPS logp 2.83 ChemAxon pka_strongest_acidic 7.73 ChemAxon pka_strongest_basic 2.89 ChemAxon iupac 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-5-one ChemAxon average_mass 564.4937 ChemAxon mono_mass 564.126776232 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)=C2CC1O ChemAxon formula C29H24O12 ChemAxon inchi InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38) ChemAxon inchikey IPMYMEWFZKHGAX-UHFFFAOYSA-N ChemAxon polar_surface_area 217.6 ChemAxon refractivity 144.27 ChemAxon polarizability 55.97 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 12 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11348 Specdb::MsMs 11349 Specdb::MsMs 11350 Specdb::MsMs 18020 Specdb::MsMs 18021 Specdb::MsMs 18022 Specdb::CMs 41394 Specdb::CMs 64343 Specdb::CMs 948879 Specdb::CMs 948880 Specdb::CMs 948881 Specdb::CMs 948882 Specdb::CMs 948883 Specdb::CMs 948884 Specdb::CMs 948885 Specdb::CMs 948886 Specdb::CMs 948887 Specdb::CMs 948888 Specdb::CMs 948889 Specdb::CMs 948890 Specdb::CMs 948891 Specdb::CMs 948892 Specdb::CMs 948893 Specdb::CMs 948894 Specdb::CMs 948895 Specdb::CMs 948896 Specdb::CMs 948897 Specdb::CMs 948898 Specdb::CMs 948899 Specdb::CMs 948900 Specdb::CMs 948901 HMDB29483 #<Reference:0x00007f093c18f6e0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442