ChemSpider 2D Image | (-)-epicatechin-5-gallate | C22H18O10

(-)-epicatechin-5-gallate

  • Molecular FormulaC22H18O10
  • Average mass442.372 Da
  • Monoisotopic mass442.089996 Da
  • ChemSpider ID28532982

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(-)-epicatechin-5-gallate
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl 3,4,5-trihydroxybenzoate
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
1170306-87-2 [RN]
3,4,5-Trihydroxybenzoate de (2R,3R)-2-(3,4-dihydroxyphényl)-3,7-dihydroxy-3,4-dihydro-2H-chromén-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl ester [ACD/Index Name]
  • Miscellaneous

    • Chemical Class:

      A gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enz; yme mu-calpain (EC 3.4.22.52). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65848
      A gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3 .4.22.52). ChEBI CHEBI:65848
      A gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (<minus/>)-epicatechin. Isolated from <ital>Orostachys japonica</ital>, it acts as an inhibitor of the enz yme <greek>mu</greek>-calpain (EC 3.4.22.52). ChEBI CHEBI:65848

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 920.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 325.2±27.8 °C
Index of Refraction: 1.769
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.44
ACD/KOC (pH 5.5): 234.57
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 118.86
Polar Surface Area: 177 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 97.9±3.0 dyne/cm
Molar Volume: 262.5±3.0 cm3

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