ChemSpider 2D Image | (2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone | C21H22O6

(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID26391892

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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(2S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-méthoxyphényl)-8-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
1268140-15-3 [RN]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)flavanone
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
More...
  • Miscellaneous

    • Chemical Class:

      A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from <ital>Macaranga conifera</ital>, it exhibits inhibitory activity against breast cancer resistance pr otein. ChEBI CHEBI:70018
      A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance pr; otein. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70018
      A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. ChEBI CHEBI:70018

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 219.1±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.18
ACD/KOC (pH 5.5): 3140.08
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 305.79
ACD/KOC (pH 7.4): 1774.28
Polar Surface Area: 96 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 283.0±3.0 cm3

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