ChemSpider 2D Image | Oleanolic acid | C30H48O3

Oleanolic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID10062
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source

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

(+)-Oleanolic acid
(3b)-3-Hydroxyolean-12-en-28-oic Acid
(3β)-3-hydroxy-Olean-12-en-28-oic acid
(3β)-3-Hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
(3β)-3-β-hydroxy-Olean-12-en-28-oic acid
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarbonsäure [German]
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid
3β-hydroxy-Olean-12-en-28-oic acid
3β-hydroxy-Olean-12-en-28-oic acid

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

AIDS014809 [DBID]
AIDS-014809 [DBID]
CHEBI:37659 [DBID]
NSC 114945 [DBID]
NSC114945 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H60445
      36/37/38 Alfa Aesar H60445
      GHS07 Biosynth Q-100572
      H315; H319; H335 Biosynth Q-100572
      H315-H319-H335 Alfa Aesar H60445
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100572
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H60445
      Warning Alfa Aesar H60445
      Warning Biosynth Q-100572
      Xi Abblis Chemicals AB1009824
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]
      Swartzia langsdorfii (Fabaceae), Styrax ferrugineus (Styracaceae), Rudgea jasminoides (Rubiaceae), Qualea grandiflora (Vochysiaceae), Alibertia macrophylla (Rubiaceae), Alibertia edulis (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 302.6±26.6 °C
Index of Refraction: 1.557
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.06
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 255162.84
ACD/KOC (pH 5.5): 141777.56
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 4017.71
ACD/KOC (pH 7.4): 2232.38
Polar Surface Area: 58 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 414.9±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) =  7.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    MP  (exp database):  310 dec deg C
    Subcooled liquid VP: 3.13E-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):  0.001748
       log Kow used: 7.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.95  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5226
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  553 
   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 = 123.0250 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 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    :  2.532E+005
      Log Koc:  5.404 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+006  hours   (5.397E+004 days)
    Half-Life from Model Lake : 1.413E+007  hours   (5.888E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  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       0.00552         1.34         1000       
   Water     0.75            4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.08e+004 hr


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