ChemSpider 2D Image | minabeolide 8 | C29H42O5

minabeolide 8

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID10255902

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11α,22R,25S)-3,26-Dioxo-22,26-epoxycholest-4-en-11-yl acetate [ACD/IUPAC Name]
(11α,22R,25S)-3,26-Dioxo-22,26-epoxycholest-4-en-11-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (11α,22R,25S)-3,26-dioxo-22,26-époxycholest-4-én-11-yle [French] [ACD/IUPAC Name]
Cholest-4-ene-3,26-dione, 11-(acetyloxy)-22,26-epoxy-, (11α,22R,25S)- [ACD/Index Name]
minabeolide 8
28-nor-3-oxo-11α-acetoxy-with-4-enolide
minabeolide-8
  • Miscellaneous

    • Chemical Class:

      A withanolide that is (22<stereo>R</stereo>,25<stereo>S</stereo>)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an <stereo>alpha</stereo>-acetoxy group at position 11. I solated from <ital>Paraminabea acronocephala</ital>, it exhibits anti-inflammatory activity. ChEBI CHEBI:67570
      A withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. I; solated from Paraminabea acronocephala, it exhibi ts anti-inflammatory activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67570
      A withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. ChEBI CHEBI:67570

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 253.4±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1704.23
ACD/KOC (pH 5.5): 7156.90
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1704.23
ACD/KOC (pH 7.4): 7156.90
Polar Surface Area: 70 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 410.7±5.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  0.03297
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.6422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9928  (months      )
   Biowin4 (Primary Survey Model) :   3.2975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4746
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3218
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7809 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+005
      Log Koc:  5.287 

 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 = 3.379 (BCF = 2395)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.623E+005  hours   (4.009E+004 days)
    Half-Life from Model Lake :  1.05E+007  hours   (4.374E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.032           2            1000       
   Water     6.59            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 2.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement