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(+)-epicatechin-3-O-gallate

PubChem CID: 65056

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Compound Synonyms Epicatechin-3-gallate, (+)-epicatechin-3-O-gallate, 863-03-6, ent-Epicatechin 3-O-gallate, CHEMBL126142, CHEBI:76126, [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, CCRIS 9285, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, cis-, SCHEMBL4639313, BDBM50135164, LMPK12020092, Q27145772, (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2S,3S)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
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;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P56817
Iupac Name [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT740
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C22H18O10
Scaffold Graph Node Bond Level O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LSHVYAFMTMFKBA-FPOVZHCZSA-N
Silicos It Class Soluble
Fcsp3 0.1363636363636363
Logs -3.953
Rotatable Bond Count 4.0
Logd 1.774
Synonyms epicatechin gallate
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name (+)-epicatechin-3-O-gallate
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
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-/m0/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
Np Classifier Superclass Flavonoids