ChemSpider 2D Image | Procyanidin A1 | C30H24O13

Procyanidin A1

  • Molecular FormulaC30H24O13
  • Average mass592.504 Da
  • Monoisotopic mass592.121704 Da
  • ChemSpider ID552773

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,5R,6R,13S,21R)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-6,9,17,19,21-pentol [German] [ACD/IUPAC Name]
(1R,5R,6R,13S,21R)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol [ACD/IUPAC Name]
(1R,5R,6R,13S,21R)-5-(3,4-Dihydroxyphényl)-13-(3,4,5-trihydroxyphényl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,19-hexaène-6,9,17,19,21-pentol [French] [ACD/IUPAC Name]
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-8-(3,4,5-trihydroxyphenyl)-, (2R,3R,8S,14R,15R)- [ACD/Index Name]
epigallocatechin-(4β->8,2β->O-7)-epicatechin
Procyanidin A1 [Wiki]
(2R,3R,8S,14R,15R)-2-(3,4-dihydroxyphenyl)-8-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol
Epigallocatechin-(2β->7,4β->8)-epicatechin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501115/
missing
  • Miscellaneous

    • Chemical Class:

      A proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory a ctivity towards HIV-1 protease. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65854, CHEBI:65854
      A proanthocyanidin that is a doubly linked dimer composed of (<minus/>)-epicatechin and (<minus/>)-epigallocatechin as its flavanol units. Isolated from the wood of <ital>Xanthoceras sorbifolium</ital >, it exhibits inhibitory activity towards HIV-1 protease. ChEBI CHEBI:65854

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

Density: 1.8±0.1 g/cm3
Boiling Point: 949.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.8±34.3 °C
Index of Refraction: 1.850
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.30
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 86.50
Polar Surface Area: 230 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 121.8±3.0 dyne/cm
Molar Volume: 324.8±3.0 cm3

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