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(-)-Catechin gallate

PubChem CID: 6419835

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Compound Synonyms (-)-Catechin gallate, 130405-40-2, Catechin gallate, (-)-, (2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, 0KT1FO6VO6, CCRIS 9303, ent-Catechin 3-O-gallate, UNII-0KT1FO6VO6, (-)-catechin 3-o-gallate, Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, MFCD00214258, (-)-Catechin 3-gallate, CHEMBL129451, (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate), [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, CHEBI:76131, DTXSID70156528, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-, C22H18O10, (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-, (-)-Catechin 3-O-gallate, (-)-Catechin 3-gallate, (-)-Catechin gallate, (-)-CG, (-)-catechin-3-o-gallate, (-)-Catechin gallate(CG), (-)-CATECHINGALLATE, SCHEMBL4639342, DTXCID4079019, HY-N0356R, (-)-Catechin gallate (Standard), LSHVYAFMTMFKBA-CTNGQTDRSA-N, HY-N0356, BDBM50135169, LMPK12020091, AKOS016002019, CS-3758, FC19836, 3,4,5-Trihydroxybenzoic Acid (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl Ester, AC-34201, AS-76781, 1ST157574, S00277, (-)-Catechin gallate, 3-(3,4,5-trihydroxybenzoate), Q27145773, (-)-Catechin gallate, >=98% (HPLC), from green tea, [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2S,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, 621-447-3
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1
Np Classifier Class Flavan-3-ols
Deep Smiles OcccO)ccc6)O[C@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O
Heavy Atom Count 32.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 649.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P56817, Q965D7, Q965D5, Q965D6, P35372, P41143, P41145, P11412, P52209, n.a., P28074, P37840
Iupac Name [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Linear 1,3-diarylpropanoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT740, NPT1336, NPT1187, NPT920
Xlogp 1.5
Superclass Phenylpropanoids and polyketides
Subclass Chalcones and dihydrochalcones
Gsk 4 400 Rule False
Molecular Formula C22H18O10
Scaffold Graph Node Bond Level O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LSHVYAFMTMFKBA-CTNGQTDRSA-N
Silicos It Class Soluble
Fcsp3 0.1363636363636363
Logs -4.027
Rotatable Bond Count 4.0
Logd 1.253
Synonyms (-)-Catechin 3-O-gallic acid, ent-Catechin 3-O-gallic acid, Catechin gallate, ent-Catechin 3-gallic acid, catechin gallate
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name (-)-Catechin gallate
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
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/t19-,21+/m1/s1
Smiles C1[C@H]([C@@H](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
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent 2'-Hydroxy-dihydrochalcones
Np Classifier Superclass Flavonoids