ChemSpider 2D Image | tingenin B | C28H36O4

tingenin B

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID65923

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6bS,8aR,9S,11R,12aS,12bS,14aR)-3,9-Dihydroxy-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,8aR,9S,11R,12aS,12bS,14aR)-3,9-Dihydroxy-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,8aR,9S,11R,12aS,12bS,14aR)-3,9-Dihydroxy-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,8aR,9S,11R,12aS,12bS,14aR)-3,9-Dihydroxy-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-3,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-, (6bS,8aR,9S,11R,12aS,12bS,14aR)- [ACD/Index Name]
22 β-hydroxytingenone
22-Hydroxytingenone
22β-Hydroxymaytenin
tingenin B
22?-Hydroxymaytenin, 22-hydroxytingenone, tingenin B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058056 [DBID]
AIDS-058056 [DBID]
  • Miscellaneous

    • Compound Source:

      (Celastraceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL] , [Structure found in DOI: BUFFA FILHO, W.; BOLZANI, V. S.; PEREIRA, S. I. V.; PEREIRA, A. M. S.; FRANÇA, S. C.; FURLAN, M.. In Vitro propagation of Maytenus ilicifolia (Celastraceae) as potential source for antitumoral and antioxidant quinonamethide triterp]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL] , [Structure found in DOI: BUFFA FILHO, W.; BOLZANI, V. S.; PEREIRA, S. I. V.; PEREIRA, A. M. S.; FRANÇA, S. C.; FURLAN, M.. In Vitro propagation of Maytenus ilicifolia (Celastraceae) as potential source for antitumoral and antioxidant quinonamethide triterp]
      Maytenus ilicifolia (Celastraceae), Maytenus aquifolium (Celastraceae), Cheiloclinium cognatum (Hippocrateaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL] , [Structure found in DOI: BUFFA FILHO, W.; BOLZANI, V. S.; PEREIRA, S. I. V.; PEREIRA, A. M. S.; FRANÇA, S. C.; FURLAN, M.. In Vitro propagation of Maytenus ilicifolia (Celastraceae) as potential source for antitumoral and antioxidant quinonamethide triterp]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 356.9±28.0 °C
Index of Refraction: 1.606
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2909.53
ACD/KOC (pH 5.5): 10492.94
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2733.15
ACD/KOC (pH 7.4): 9856.86
Polar Surface Area: 75 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 357.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-013 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):  0.6181
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058005 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 :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1351
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1988
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 7.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3884 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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    :  920.5
      Log Koc:  2.964 

 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 = 2.885 (BCF = 768.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.24  hours   (4.01 days)
    Half-Life from Model Lake :       1225  hours   (51.04 days)

 Removal In Wastewater Treatment:
    Total removal:              64.24  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.42  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0105          1.08         1000       
   Water     4.85            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  10.8            3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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