1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:19 UTC FDB019252 Assamicain C Derived from the leaves of Camellia sinensis variety assamica (Assam tea). Assamicain C is found in tea. C44H36O22 916.7434 916.169822836 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate 121795-67-3 OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(OC(C(C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1 InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2 BQUPFUJDKCDVAE-UHFFFAOYSA-N belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Catechin gallates Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Cinnamylphenols Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Linear diarylheptanoids Organic oxides Oxacyclic compounds Phloroglucinols and derivatives Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin gallate Chromane Cinnamylphenol Dicarboxylic acid or derivatives Epigallocatechin Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid Linear 1,3-diarylpropanoid Linear 1,7-diphenylheptane skeleton M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phloroglucinol derivative Polyol Pyrogallol derivative logp 3.36 ALOGPS logs -3.83 ALOGPS solubility 1.35e-01 g/l ALOGPS logp 5.93 ChemAxon pka_strongest_acidic 7.76 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 916.7434 ChemAxon mono_mass 916.169822836 ChemAxon smiles OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(OC(C(C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1 ChemAxon formula C44H36O22 ChemAxon inchi InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2 ChemAxon inchikey BQUPFUJDKCDVAE-UHFFFAOYSA-N ChemAxon polar_surface_area 405.74 ChemAxon refractivity 224.57 ChemAxon polarizability 87 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 20 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72348 Specdb::MsMs 72349 Specdb::MsMs 72350 Specdb::MsMs 131223 Specdb::MsMs 131224 Specdb::MsMs 131225 Specdb::MsMs 2836224 Specdb::MsMs 2836225 Specdb::MsMs 2836226 Specdb::MsMs 2872100 Specdb::MsMs 2872101 Specdb::MsMs 2872102 HMDB39624 #<Reference:0x000055ce2d049f10> Black tea Type 1 3.4 3.4 3.4 mg/100 g Green tea Type 1 3.4 3.4 3.4 mg/100 g Herbal tea Type 1 3.4 3.4 3.4 mg/100 g Red tea Type 1 3.4 3.4 3.4 mg/100 g Tea Type 1 specific Camellia sinensis 4442 3.4 3.4 3.4 mg/100 g