ChemSpider 2D Image | 2063468 | C30H50O

2063468

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID65921
  • defined stereocentres - 8 of 8 defined stereocentres


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

(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-Octamethyl-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,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-Octaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picénol
(3β)-Olean-12-en-3-ol [ACD/IUPAC Name]
(3β)-Olean-12-en-3-ol [German] [ACD/IUPAC Name]
(3β)-Olean-12-én-3-ol
(3β)-Oléan-12-én-3-ol [French] [ACD/IUPAC Name]
2063468
209-204-6 [EINECS]
559-70-6 [RN]
5973-06-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09236_FLUKA [DBID]
AIDS058054 [DBID]
AIDS-058054 [DBID]
C08616 [DBID]
NSC 527971 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pentacyclic triterpenoid that is oleanane substituted at the 3<stereo>beta</stereo>-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most common ly occurring triterpenoids in higher plants. ChEBI CHEBI:10352
      A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most common; ly occurring tr iterpenoids in higher plants. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10352
    • Compound Source:

      Aegilops tauschii PlantCyc CPD-6948
      Amaranthus hypochondriacus PlantCyc CPD-6948
      Amborella trichopoda PlantCyc CPD-6948
      Anacardium occidentale PlantCyc CPD-6948
      Ananas comosus PlantCyc CPD-6948
      Arabidopsis thaliana col PlantCyc CPD-6948
      avenacin A-1 biosynthesis PlantCyc CPD-6948
      avenacin biosynthesis, initial reactions PlantCyc CPD-6948
      Beta vulgaris subsp. vulgaris PlantCyc CPD-6948
      beta-amyrin + 2 NADPH + 2 oxygen + 2 H+ -> 11-oxo-beta-amyrin + 2 NADP+ + 3 H2O PlantCyc CPD-6948
      beta-amyrin + 3 NADPH + 3 oxygen + 2 H+ -> oleanolate + 3 NADP+ + 4 H2O PlantCyc CPD-6948
      Brassica napus PlantCyc CPD-6948
      Brassica oleracea var. capitata PlantCyc CPD-6948
      Brassica oleracea var. oleracea PlantCyc CPD-6948
      Brassica rapa subsp. pekinensis PlantCyc CPD-6948
      Camptotheca acuminata PlantCyc CPD-6948
      Cannabis sativa PlantCyc CPD-6948
      Catharanthus roseus PlantCyc CPD-6948
      Chenopodium quinoa PlantCyc CPD-6948
      Cicer arietinum PlantCyc CPD-6948
      Citrus clementina PlantCyc CPD-6948
      Citrus sinensis PlantCyc CPD-6948
      Cucumis sativus PlantCyc CPD-6948
      Daucus carota subsp. sativus PlantCyc CPD-6948
      Dianthus caryophyllus PlantCyc CPD-6948
      Eucalyptus grandis PlantCyc CPD-6948
      Fragaria vesca subsp. vesca PlantCyc CPD-6948
      ginsenosides biosynthesis PlantCyc CPD-6948
      Glycine max PlantCyc CPD-6948
      glycyrrhetinate biosynthesis PlantCyc CPD-6948
      Gossypium raimondii PlantCyc CPD-6948
      Humulus lupulus var. lupulus PlantCyc CPD-6948
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI and ChEMBL]
      Linum usitatissimum PlantCyc CPD-6948
      Lotus japonicus PlantCyc CPD-6948
      Malus domestica PlantCyc CPD-6948
      mangrove triterpenoid biosynthesis PlantCyc CPD-6948
      Manihot esculenta PlantCyc CPD-6948
      Medicago truncatula PlantCyc CPD-6948
      Musa acuminata PlantCyc CPD-6948
      oleanolate biosynthesis PlantCyc CPD-6948
      Oryza glaberrima PlantCyc CPD-6948
      Oryza rufipogon PlantCyc CPD-6948
      Oryza sativa Japonica Group PlantCyc CPD-6948
      Phaseolus vulgaris PlantCyc CPD-6948
      Populus trichocarpa PlantCyc CPD-6948
      Prunus persica PlantCyc CPD-6948
      Pterogyne nitens (Fabaceae), Chiococca brachiata (Rubiaceae), Qualea grandiflora (Vochysiaceae), Alibertia macrophylla (Rubiaceae), Alibertia edulis (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI and ChEMBL]
      Rosa chinensis PlantCyc CPD-6948
      Rosa multiflora PlantCyc CPD-6948
      soybean saponin I biosynthesis PlantCyc CPD-6948
      Spinacia oleracea PlantCyc CPD-6948
      Trifolium pratense PlantCyc CPD-6948
      Triticum aestivum PlantCyc CPD-6948
      Vitis vinifera PlantCyc CPD-6948
      Zea mays subsp. mays PlantCyc CPD-6948
    • Bio Activity:

      (3S)-2,3-epoxy-2,3-dihydrosqualene -> beta-amyrin PlantCyc CPD-6948
      beta-amyrin + 3 NADPH + 3 oxygen + 2 H+ -> oleanolate + 3 NADP+ + 4 H2O PlantCyc CPD-6948
      beta-amyrin + a reduced electron acceptor + oxygen -> 24-hydroxy-beta-amyrin + an oxidized electron acceptor + H2O PlantCyc CPD-6948
      beta-amyrin + NAD(P)H + oxygen + H+ -> 12,13beta-epoxy-beta-amyrin + NAD(P)+ + H2O PlantCyc CPD-6948
      beta-amyrin + NADPH + H+ + oxygen -> 30-hydroxy-beta-amyrin + NADP+ + H2O PlantCyc CPD-6948
      beta-amyrin + NADPH + H+ + oxygen -> sophoradiol + NADP+ + H2O PlantCyc CPD-6948
      beta-amyrin + NADPH + oxygen + H+ -> 11alpha-hydroxy-beta-amyrin + NADP+ + H2O PlantCyc CPD-6948
      beta-amyrin + NADPH + oxygen + H+ -> erythrodiol + NADP+ + H2O PlantCyc CPD-6948
      beta-amyrin + NADPH + oxygen + H+ -> maniladiol + NADP+ + H2O PlantCyc CPD-6948

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 217.7±20.7 °C
Index of Refraction: 1.539
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.06
ACD/LogD (pH 5.5): 10.16
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8031887.00
ACD/LogD (pH 7.4): 10.16
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8031887.00
Polar Surface Area: 20 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 420.8±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) =  9.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-011  (Modified Grain method)
    MP  (exp database):  197 deg C
    Subcooled liquid VP: 4.48E-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):  9.552e-005
       log Kow used: 9.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.19  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4005
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4409  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7890
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6723 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.499E+006
      Log Koc:  6.653 

 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 = 1.808 (BCF = 64.24)
       log Kow used: 9.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9.14  hours
    Half-Life from Model Lake :      272.9  hours   (11.37 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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