ChemSpider 2D Image | biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) | C25H24O13

biochanin A 7-O-(6-O-malonyl-β-D-glucoside)

  • Molecular FormulaC25H24O13
  • Average mass532.450 Da
  • Monoisotopic mass532.121704 Da
  • ChemSpider ID4445345

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

34232-17-2 [RN]
5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl-6-O-(carboxyacetyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-glucopyranoside de 5-hydroxy-3-(4-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
biochanin A 7-O-(6-O-malonyl-β-D-glucoside)
β-D-Glucopyranoside, 5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, 6-(2-carboxyacetate) [ACD/Index Name]
Bichanin A 7-O-glucoside-6''-malonate
Biochanin A 7-O-β-D-glucoside 6''-O-malonate
BIOCHANIN A 7-O-β-D-GLUCOSIDE 6-O-MALONATE

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

C12625 [DBID]
  • Miscellaneous

    • Chemical Class:

      A glycosyloxyisoflavone that is biochanin A 7-<element>O</element>-<stereo>beta</stereo>-<stereo>D</stereo>-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. ChEBI CHEBI:28556
      A glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated ; by one of the carboxy groups of malonic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28556
      A glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. ChEBI CHEBI:28556

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

Density: 1.6±0.1 g/cm3
Boiling Point: 848.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 288.2±27.8 °C
Index of Refraction: 1.654
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 338.9±3.0 cm3

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