1.0 2010-04-08 22:13:15 UTC 2025-11-19 01:56:26 UTC FDB017696 Theasinensin B Isolated from leaves of green tea (Thea sinensis). Theasinensin B is found in tea. 3-O-(3,4,5-Trihydroxybenzoyl) theasinensin C Theasinensin B C37H30O18 762.6233 762.143214156 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 89064-32-4 O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 CTVAVEOYQKVFFY-DUSGSIEYSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins 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 Benzoyl derivatives Biphenols Biphenyls and derivatives Carboxylic acid esters Catechin gallates 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 Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Biphenol Biphenyl Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Chromane Complex tannin 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 Pyrogallol derivative Secondary alcohol logp 2.86 ALOGPS logs -3.63 ALOGPS solubility 1.80e-01 g/l ALOGPS logp 4.24 ChemAxon pka_strongest_acidic 7.89 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 762.6233 ChemAxon mono_mass 762.143214156 ChemAxon smiles O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O ChemAxon formula C37H30O18 ChemAxon inchi InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 ChemAxon inchikey CTVAVEOYQKVFFY-DUSGSIEYSA-N ChemAxon polar_surface_area 327.98 ChemAxon refractivity 186.8 ChemAxon polarizability 72.51 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 17 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 781939 Specdb::CMs 781940 Specdb::CMs 781941 Specdb::CMs 781942 Specdb::CMs 781943 Specdb::CMs 781944 Specdb::CMs 781945 Specdb::CMs 781946 Specdb::CMs 781947 Specdb::CMs 781948 Specdb::CMs 781949 Specdb::CMs 781950 Specdb::CMs 781951 Specdb::CMs 781952 Specdb::CMs 781953 Specdb::CMs 781954 Specdb::CMs 781955 Specdb::CMs 781956 Specdb::CMs 781957 Specdb::CMs 781958 Specdb::CMs 781959 Specdb::CMs 781960 Specdb::CMs 781961 Specdb::CMs 781962 Specdb::CMs 781963 Specdb::MsMs 42951 Specdb::MsMs 42952 Specdb::MsMs 42953 Specdb::MsMs 155955 Specdb::MsMs 155956 Specdb::MsMs 155957 Specdb::MsMs 2406020 Specdb::MsMs 2406021 Specdb::MsMs 2406022 Specdb::MsMs 2529450 Specdb::MsMs 2529451 Specdb::MsMs 2529452 HMDB38359 #<Reference:0x000055ce2f3766c8> Black tea Type 1 8.2 8.2 8.2 mg/100 g Green tea Type 1 8.2 8.2 8.2 mg/100 g Herbal tea Type 1 8.2 8.2 8.2 mg/100 g Red tea Type 1 8.2 8.2 8.2 mg/100 g Tea Type 1 specific Camellia sinensis 4442 8.2 8.2 8.2 mg/100 g