ChemSpider 2D Image | ganoderone C | C30H46O4

ganoderone C

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID9772772

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

26-Hydroxy-24,25-epoxylanost-8-en-3,7-dion [German] [ACD/IUPAC Name]
26-Hydroxy-24,25-epoxylanost-8-ene-3,7-dione [ACD/IUPAC Name]
26-Hydroxy-24,25-époxylanost-8-ène-3,7-dione [French] [ACD/IUPAC Name]
873061-80-4 [RN]
ganoderone C
Lanost-8-ene-3,7-dione, 24,25-epoxy-26-hydroxy- [ACD/Index Name]
5α-lanosta-8-ene-24,25-epoxy-26-hydroxy-3,7-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516315/
  • Miscellaneous

    • Chemical Class:

      A tetracyclic triterpenoid that is 5<stereo>alpha</stereo>-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated fr om the fruiting bodies of <ital>Ganoderma pfeifferi</ital>, it exhibits antiviral activity against influenza A virus. ChEBI CHEBI:65946
      A tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated fr; om the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65946
      A tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting b odies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. ChEBI CHEBI:65946

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 181.1±22.2 °C
Index of Refraction: 1.550
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7714.45
ACD/KOC (pH 5.5): 21092.30
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7714.45
ACD/KOC (pH 7.4): 21092.30
Polar Surface Area: 67 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 419.9±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  0.009452
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5712
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2047  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4767  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1100
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  4.61E+005 
   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 = 155.3701 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3648
      Log Koc:  3.562 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.423E-002  L/mol-sec
  Ka Half-Life at pH 7:       4.050  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.328 (BCF = 2.128e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+010  hours   (1.2E+009 days)
    Half-Life from Model Lake : 3.142E+011  hours   (1.309E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.00238         0.908        1000       
   Water     0.925           4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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