ChemSpider 2D Image | Forskolin | C22H34O7


  • Molecular FormulaC22H34O7
  • Average mass410.501 Da
  • Monoisotopic mass410.230438 Da
  • ChemSpider ID43607
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source

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

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl-acetat [German] [ACD/IUPAC Name]
1H-Naphtho[2,1-b]pyran-1-one, 5-(acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)- [ACD/Index Name]
Acétate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-éthènyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxododécahydro-1H-benzo[f]chromén-5-yle [French]
Acétate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-5-yle [French] [ACD/IUPAC Name]
Forskolin [Wiki]

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

AIDS031371 [DBID]
AIDS-031371 [DBID]
Bio1_000443 [DBID]
Bio1_000932 [DBID]
Bio1_001421 [DBID]
C09076 [DBID]
D03584 [DBID]
HL 362 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Indofine [NR-004]
    • Safety:

      5 Axon Medchem 2264
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2264
      no pictogram Axon Medchem 2264
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2264
      P261; P262 Biosynth Q-200889
      Warning Axon Medchem 2264
    • Bio Activity:

      Forskolin(Colforsin) is a labdane diterpenoid with antihypertensive, positive inotropic, platelet aggregation inhibitory and adenylate cyclase activating properties. MedChem Express

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 171.8±23.6 °C
Index of Refraction: 1.552
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.99
ACD/KOC (pH 5.5): 743.08
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.97
ACD/KOC (pH 7.4): 742.90
Polar Surface Area: 113 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 331.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  72.38
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3264.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.776E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2164
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6604  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7442
   Biowin6 (MITI Non-Linear Model):   0.1473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9471
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 11.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0118 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.708 (BCF = 5.101)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.937E+008  hours   (2.89E+007 days)
    Half-Life from Model Lake : 7.568E+009  hours   (3.153E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0782          3.53         1000       
   Water     32.3            4.32e+003    1000       
   Soil      67.5            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 1.69e+003 hr


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