ChemSpider 2D Image | cudraflavone B | C25H24O6

cudraflavone B

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID4478118

More details:

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
8-(2,4-Dihydroxyphényl)-5-hydroxy-2,2-diméthyl-7-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one
cudraflavone B
19275-49-1 [RN]
2-(2,4-Dihydroxyphenyl)-3-(3-methyl-2-butenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b']dipy
2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYLBUT-2-EN-1-YL)-4H,8H-PYRANO[3,2-G]CHROMEN-4-ONE
2-(2,4-dihydroxy-phenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-but-2-enyl)-8H-pyrano[3,2-g]chromen-4-one
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  • Miscellaneous

    • Chemical Class:

      An extended flavonoid that consists of a pyranochromane skeleton that is 2<element>H</element>,6<element>H</element>-pyrano[3,2-<ital>g</ital>]chromen-6-one substituted by geminal methyl groups at pos ition 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from <ital>Morus alba</ital> and <ital>Morus</ital> species it exhibits ant i-inflammatory activity. ChEBI CHEBI:67850
      An extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at pos; ition 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits ant; i-inflammatory activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67850
      An extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. ChEBI CHEBI:67850

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 219.9±25.0 °C
Index of Refraction: 1.636
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7356.08
ACD/KOC (pH 5.5): 19610.22
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 670.79
ACD/KOC (pH 7.4): 1788.23
Polar Surface Area: 96 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 322.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-015  (Modified Grain method)
    Subcooled liquid VP: 9.85E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01202
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054804 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -15.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.3388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3322
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1864
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E-010 Pa (9.85E-013 mm Hg)
  Log Koa (Koawin est  ): 22.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  6.04E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.3780 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.035 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   113.349998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.559 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.865E+005
      Log Koc:  5.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.743 (BCF = 5527)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+014  hours   (6.948E+012 days)
    Half-Life from Model Lake : 1.819E+015  hours   (7.579E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52e-005       0.178        1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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