ChemSpider 2D Image | Maitenin | C28H36O3

Maitenin

  • Molecular FormulaC28H36O3
  • Average mass420.584 Da
  • Monoisotopic mass420.266449 Da
  • ChemSpider ID91733

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(20b)-3-Hydroxy-D:A-friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione
(6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,12b,14a-hexamethyl-7,8,8a,11,12,12a,12b,13,14,14a-decahydro-2,10(6bH,9H)-picendion [German] [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,12b,14a-hexamethyl-7,8,8a,11,12,12a,12b,13,14,14a-decahydro-2,10(6bH,9H)-picenedione [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,12b,14a-hexaméthyl-7,8,8a,11,12,12a,12b,13,14,14a-décahydro-2,10(6bH,9H)-picènedione [French] [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,11,12b,14a-hexamethyl-7,8,8a,11,12,12a,12b,13,14,14a-decahydropicene-2,10(6bH,9H)-dione
2,10(6bH,9H)-Picenedione, 7,8,8a,11,12,12a,12b,13,14,14a-decahydro-3-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-, (6bS,8aS,11R,12aR,12bS,14aR)- [ACD/Index Name]
50802-21-6 [RN]
Maitenin
Maytenin
tingenone
More...

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

NSC608781 [DBID]
  • Miscellaneous

    • Compound Source:

      (Celastraceae) Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1590/S0102-695X2011005000153, Natural Product Updates and ChEMBL] , [Structure found on ChemSpider, confirmed from ACD/Dictionary, ChEMBL and DOI: 10.3390/molecules15106956]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1590/S0102-695X2011005000153, Natural Product Updates and ChEMBL] , [Structure found on ChemSpider, confirmed from ACD/Dictionary, ChEMBL and DOI: 10.3390/molecules15106956]
      Maytenus ilicifolia (Celastraceae), Maytenus aquifolium (Celastraceae), Salacia campestris (Celastraceae), Cheiloclinium cognatum (Hippocrateaceae) Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1590/S0102-695X2011005000153, Natural Product Updates and ChEMBL] , [Structure found on ChemSpider, confirmed from ACD/Dictionary, ChEMBL and DOI: 10.3390/molecules15106956]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 334.6±28.0 °C
Index of Refraction: 1.592
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16493.21
ACD/KOC (pH 5.5): 36327.46
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15513.44
ACD/KOC (pH 7.4): 34169.45
Polar Surface Area: 54 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 359.6±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.1579
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.466E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -5.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0160
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4910
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8462 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.615000 E-17 cm3/molecule-sec
      Half-Life =     0.204 Days (at 7E11 mol/cm3)
      Half-Life =      4.898 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    :  1.781E+004
      Log Koc:  4.251 

 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 = 3.050 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+004  hours   (602.9 days)
    Half-Life from Model Lake :  1.58E+005  hours   (6584 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00914         1.11         1000       
   Water     4.72            4.32e+003    1000       
   Soil      78.2            8.64e+003    1000       
   Sediment  17.1            3.89e+004    0          
     Persistence Time: 5.5e+003 hr

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