ChemSpider 2D Image | Quillaic Acid | C30H46O5

Quillaic Acid

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID91986

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,16α)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,16α)-3,16-Dihydroxy-23-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
(4AR,5R,6AS,6BR,8AR,9S,10S,12AR,12BR,14BS)-9-FORMYL-5,10-DIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
211-149-8 [EINECS]
3b,16a-Dihydroxy-23-oxoolean-12-en-28-oic Acid
631-01-6 [RN]
Acide (3β,16α)-3,16-dihydroxy-23-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3β,16α)- [ACD/Index Name]
Quillaic Acid
Quillaja Sapogenin
More...

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

69O8E4G02B [DBID]
UNII:69O8E4G02B [DBID]
C08972 [DBID]
UNII-69O8E4G02B [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3<stereo>beta</stereo>,16<stere o>alpha</stereo> stereoisomer). ChEBI CHEBI:8710
      A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8710, CHEBI:8710

    • Bio Activity:

      Others MedChem Express HY-N0839
      Quillaic acid(Quillaja sapogenin) is the major aglycone of the widely studied saponins of the Chilean indigenous tree Quillaja saponaria Mol; can elicit dose-dependent antinociceptive effects in two m urine thermal models. MedChem Express http://www.medchemexpress.com/Bruceantin.html
      Quillaic acid(Quillaja sapogenin) is the major aglycone of the widely studied saponins of the Chilean indigenous tree Quillaja saponaria Mol; can elicit dose-dependent antinociceptive effects in two murine thermal models. MedChem Express HY-N0839

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.4±6.0 kJ/mol
Flash Point: 338.7±28.0 °C
Index of Refraction: 1.575
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 1893.78
ACD/KOC (pH 5.5): 3614.28
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 30.38
ACD/KOC (pH 7.4): 57.98
Polar Surface Area: 95 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 409.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-017  (Modified Grain method)
    MP  (exp database):  294 deg C
    Subcooled liquid VP: 7.02E-014 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):  0.06033
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0870
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5578  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8332
   Biowin6 (MITI Non-Linear Model):   0.1655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0283
 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):  9.36E-012 Pa (7.02E-014 mm Hg)
  Log Koa (Koawin est  ): 17.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+005 
       Octanol/air (Koa) model:  5.24E+004 
   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 = 183.1159 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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    :  1607
      Log Koc:  3.206 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.272E+010  hours   (2.197E+009 days)
    Half-Life from Model Lake : 5.751E+011  hours   (2.396E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00691         1.02         1000       
   Water     3.28            4.32e+003    1000       
   Soil      64.5            8.64e+003    1000       
   Sediment  32.2            3.89e+004    0          
     Persistence Time: 6.68e+003 hr

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