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Epicatechin Gallate

PubChem CID: 107905

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Compound Synonyms (-)-Epicatechin gallate, 1257-08-5, Epicatechin gallate, (-)-epicatechingallate, (-)-Epicatechin-3-O-gallate, L-Epicatechin gallate, (-)-Epicatechin-3-gallate, epicatechin monogallate, Teatannin, Epicatechol, gallate, 3-O-Galloylepicatechin, epicatechin-3-O-gallate, ECG, (-)-Epicatechin 3-O-gallate, epi-Catechin 3-O-gallate, 3-Gallate(-)-Epicatechol, Epicatechin-3-galloyl ester, (-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate, NSC 636594, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, CHEBI:70255, Epicatechol, 3-gallate, (-)-, 92587OVD8Z, L-ECG, MFCD00075936, EPICATECHOL 3-GALLATE, CHEMBL36327, EPICATECHINGALLATE, L-, EPICATECHIN 3-O-GALLATE, DTXSID70925231, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, NSC-636594, (-)-EPI CATECHIN-3-O-GALLATE, Benzoic acid, 3,4,5-trihydroxy-, (2R,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, (2R-cis)-, C22H18O10, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, CCRIS 9285, epicatechin gallate, (2R-cis)-isomer, Epicatechol, gallate (6CI), UNII-92587OVD8Z, NSC636594, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, ((2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl) 3,4,5-trihydroxybenzoate, ((2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate, (-)epicatechingallate, Spectrum_000314, SpecPlus_000275, (-) epicatechin gallate, epicatechin-gallate-(-), Spectrum2_000165, Spectrum3_000246, Spectrum4_001540, Spectrum5_000080, epicatechin gallate (ECG), SCHEMBL39047, BSPBio_001632, KBioGR_001980, KBioSS_000794, SPECTRUM210238, DivK1c_006371, SPBio_000029, (-)EPICATECHIN GALLATE, MEGxp0_000810, GTPL12462, HY-N0002R, KBio1_001315, KBio2_000794, KBio2_003362, KBio2_005930, KBio3_001132, 3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, DTXCID101354061, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, cis-, HY-N0002, MSK40120, (-)-Epicatechin gallate (Standard), BDBM50153015, CCG-38376, LMPK12020090, s3925, AKOS015965216, AC-6037, CS-3761, Epicatechol, 3-gallate, (-)-(8CI), FE22721, SDCCGMLS-0066549.P001, (-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate, NCGC00179135-01, NCGC00179135-02, AS-15722, E0890, NS00094557, C22594, cis-3,3',4',5,7-pentahydroxyflavane 3-gallate, SR-05000002675, Q5382492, SR-05000002675-1, BRD-K50660797-001-01-0, BRD-K50660797-001-03-6, BRD-K50660797-001-04-4, BRD-K50660797-001-05-1, (-)-Epicatechin gallate, >=98% (HPLC), from green tea, Epicatechin gallate, primary pharmaceutical reference standard, rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate, (-)-cis-3,3',4',5, 7-Pentahydroxyflavane 3-gallate, 3-Galloyl-(-)-epicatechin, (-)-Epicatechin-3-O-gallate, (-)-EPICATECHIN-3-O-GALLATE (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS), (-)-EPICATECHIN-3-O-GALLATE(EGC) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT), (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester, 603-088-4, Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-
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
Description Isolated from tea and numerous other plant subspecies inc. rhubarb and grapes. Epicatechin 3-gallate is found in many foods, some of which are cucumber, muskmelon, black raspberry, and cashew nut.
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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q72547, Q965D7, Q965D5, Q965D6, P0AEK4, P35372, P41143, P41145, P11412, P52209, P10415, P00374, n.a., Q99814, P08581, Q16539, P12276, P02768, Q9NPD5, Q9Y6L6, P53355, Q14576, A0A024AXB9, Q7BGE6, O15056, O43426, P21554, P34972, P28074, P43351, P0DTD1, P37840
Iupac Name [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1336, NPT980, NPT1337, NPT283, NPT72, NPT73, NPT232, NPT1287, NPT1187, NPT1274, NPT920
Xlogp 1.5
Superclass Phenylpropanoids and polyketides
Subclass Flavans
Gsk 4 400 Rule False
Molecular Formula C22H18O10
Scaffold Graph Node Bond Level O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LSHVYAFMTMFKBA-TZIWHRDSSA-N
Silicos It Class Soluble
Fcsp3 0.1363636363636363
Logs -4.013
Rotatable Bond Count 4.0
State Solid
Logd 1.214
Synonyms (-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate, (-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallic acid, (-)-Epicatechin 3-gallate, (-)-Epicatechin 3-O-gallate, (-)-Epicatechin gallate, (-)-Epicatechin-3-gallate, (-)-Epicatechin-3-O-gallate, 3-Gallate(-)-epicatechol, 3-Gallic acid(-)-epicatechol, 3-O-Galloylepicatechin, ECG, Epicatechin 3-gallate, Epicatechin gallate, Epicatechin gallate, (2R-cis)-isomer, Epicatechol, 3-gallate, (-)-, Epicatechol, gallate, L-Epicatechin gallate, Teatannin, (-)-Epicatechin 3-O-gallic acid, Epicatechin-3-O-gallate, Epicatechin-3-gallate, Epicatechin-3-galloyl ester, Epicatechin 3-gallic acid, (-)-epicatechin 3-gallate, (-)-epicatechin 3-o-gallate, (-)-epicatechin gallate, (-)-epicatechin-3-gallate, (-)-epicatechin-3-o-gallate, (-)-epicatechin-gallate, epicatechin gallate,(-)-, l-epicatechin gallate
Substituent Name Catechin gallate, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Galloyl ester, Gallic acid or derivatives, 1-benzopyran, Benzopyran, Chromane, Benzoate ester, Pyrogallol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, Resorcinol, 1,2-diphenol, Benzoyl, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Polyol, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name Epicatechin 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 heteropolycyclic 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 Catechin gallates
Np Classifier Superclass Flavonoids

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