ChemSpider 2D Image | biliatresone | C18H16O6

biliatresone

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID58827638

More details:

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

1-(4,6-Dimethoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(4,6-Dimethoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
1-(4,6-Diméthoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)- [ACD/Index Name]
biliatresone
1-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one
1801433-90-8 [RN]
2-[2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl]-1,3-dimethoxy-4,5-methylenedioxybenzene
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A ve ry rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in <ital>Dysphania glomulifera</ital> (red crumbweed) and <ital>D. littoralis</ital>, the enone moiety is particularly reactive, under going ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in ob struction to bile flow) in a zebrafish model. ChEBI CHEBI:131631
      A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A ve ry rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, under; going ready Michael addi tion of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131631
      A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A ve ry rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael additi on of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. ChEBI CHEBI:131631

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 206.5±23.6 °C
Index of Refraction: 1.604
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.74
ACD/KOC (pH 5.5): 1037.35
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.29
ACD/KOC (pH 7.4): 1015.18
Polar Surface Area: 74 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 252.3±3.0 cm3

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