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[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 367141

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Compound Synonyms 3-Galloylcatechin, CHEMBL328085, NSC636594, ECG (CG), SCHEMBL39046, 3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, CHEBI:191849, ABA61505, BDBM50105591, AKOS015895273, [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, DB-017841, NS00014640, A1-01906, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Description Constituent of Bergenia crassifolia (Siberian tea). Catechin 3-gallate is found in many foods, some of which are macadamia nut (m. tetraphylla), tea, avocado, and pecan nut.
Isotope Atom Count 0.0
Molecular Complexity 649.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P21964, P22309, P23141, P0DMM9, P22303
Iupac Name [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Flavonoids
Target Id NPT204
Xlogp 1.5
Superclass Phenylpropanoids and polyketides
Subclass Flavans
Molecular Formula C22H18O10
Prediction Swissadme 0.0
Inchi Key LSHVYAFMTMFKBA-UHFFFAOYSA-N
Fcsp3 0.1363636363636363
Logs -3.91
Rotatable Bond Count 4.0
Logd 1.625
Synonyms (+)-Catechin 3-gallate, 3-Galloylcatechin, Catechin 3-gallate, Catechin 3-O-gallate, Epicatechin-3-gallate, Epicatechin-3-galloyl ester, Catechin gallate, Epicatechin gallate, (2R-cis)-isomer, Epicatechin gallate, Epicatechin-3-O-gallate, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Catechin 3-gallic acid
Compound Name [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 442.09
Formal Charge 0.0
Monoisotopic Mass 442.09
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 442.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -3.6988812000000006
Inchi InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2
Smiles C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Catechin gallates