ChemSpider 2D Image | 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside | C21H22O11

2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID28533055

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-, (2E)- [ACD/Index Name]
4-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3,5-dihydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-3,5-dihydroxyphényle [French] [ACD/IUPAC Name]
2',3,4,4',6'-pentahydroxychalcone 4'-&lt;i>O</i>-&β;-D-glucoside
2',3,4,4',6'-Pentahydroxychalcone 4'-O-glucoside
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-glucoside
4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside
-D-glucoside
More...
  • Miscellaneous

    • Chemical Class:

      A <stereo>beta</stereo>-<stereo>D</stereo>-glucoside in which a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a gl ycosidic linkage. ChEBI CHEBI:66904
      A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a gl; ycosidic linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66904
      A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. ChEBI CHEBI:66904

    • Compound Source:

      aurone biosynthesis PlantCyc CPD-8633
      Linum usitatissimum PlantCyc CPD-8633
      Salvia miltiorrhiza PlantCyc CPD-8633

    • Bio Activity:

      2 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside + oxygen -> 2 aureusidin 6-O-glucoside + 2 H2O PlantCyc CPD-8633
      2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside + oxygen -> bracteatin 6-O-glucoside + H2O PlantCyc CPD-8633
      UDP-alpha-D-glucose + 2',3,4,4',6'-pentahydroxychalcone -> 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside + UDP + H+ PlantCyc CPD-8633

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

Density: 1.7±0.1 g/cm3
Boiling Point: 855.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 300.6±27.8 °C
Index of Refraction: 1.751
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.48
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 197 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 270.6±3.0 cm3

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