ChemSpider 2D Image | Erythrodiol | C30H50O2

Erythrodiol

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID91945

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(+)-Erythrodiol
(3β)-olean-12-ene-3,28-diol
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenol
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(Hydroxyméthyl)-4,4,6a,6b,11,11,14b-heptaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picénol
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
(3β)-Olean-12-en-3,28-diol [German] [ACD/IUPAC Name]
(3β)-Olean-12-ene-3,28-diol [ACD/IUPAC Name]
(3β)-Olean-12-ene-3,28-diol
(3β)-Olean-12-ène-3,28-diol
(3β)-Oléan-12-ène-3,28-diol [French] [ACD/IUPAC Name]
More...

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

2340203 [DBID]
3VWF903FSS [DBID]
09258_FLUKA [DBID]
UNII:3VWF903FSS [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is <greek>beta</greek>-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in o live oil as well as in <ital>Rhododendron ferrugineum</ital> and other <ital>Rhododendron</ital> species. ChEBI CHEBI:67939
      A pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in o; live oil as w ell as in Rhododendron ferrugineum and other Rhododendron species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67939
      A pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as wel l as in Rhododendron ferrugineum and other Rhododendron species. ChEBI CHEBI:67939

    • Compound Source:

      Alibertia edulis (Rubiaceae), Arrabidaea samydoides (Bignoniaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and ACD/Dictionary]
      beta-amyrin + 3 NADPH + 3 oxygen + 2 H+ -> oleanolate + 3 NADP+ + 4 H2O PlantCyc CPD-14499
      Catharanthus roseus PlantCyc CPD-14499
      Daucus carota subsp. sativus PlantCyc CPD-14499
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and ACD/Dictionary]
      Linum usitatissimum PlantCyc CPD-14499
      Medicago truncatula PlantCyc CPD-14499
      oleanolate biosynthesis PlantCyc CPD-14499
      Vitis vinifera PlantCyc CPD-14499

    • Bio Activity:

      beta-amyrin + NADPH + oxygen + H+ -> erythrodiol + NADP+ + H2O PlantCyc CPD-14499
      erythrodiol + NADPH + oxygen + H+ -> oleanolic aldehyde + NADP+ + 2 H2O PlantCyc CPD-14499

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 209.9±24.7 °C
Index of Refraction: 1.551
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 980478.13
ACD/LogD (pH 7.4): 8.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 980478.13
Polar Surface Area: 40 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 418.1±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) =  8.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-013  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  0.0001877
       log Kow used: 8.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.13  (KowWin est)
  Log Kaw used:  -3.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5472  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5506
 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):  9.33E-009 Pa (7E-011 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6659 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.704E+005
      Log Koc:  5.432 

 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 = 3.258 (BCF = 1810)
       log Kow used: 8.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      197.4  hours   (8.224 days)
    Half-Life from Model Lake :       2330  hours   (97.07 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00542         1.31         1000       
   Water     0.747           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

Click to predict properties on the Chemicalize site


Advertisement