ChemSpider 2D Image | Forskolin | C22H34O7

Forskolin

  • 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-ylacetat
(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]
boforsin
Coleonol
Forskolin [Wiki]
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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]
DXA [DBID]
F3917_SIGMA [DBID]
F6886_SIGMA [DBID]
More...
  • 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
    • Target Organs:

      cAMP activator TargetMol T2939
    • Bio Activity:

      Adenylate cyclase MedChem Express HY-15371
      Adenylyl Cyclase Tocris Bioscience 1099
      Adenylyl cyclase TargetMol T2939
      Adenylyl cyclase activator Tocris Bioscience 1099
      Cell-permeable activator of adenylyl cyclase. Hypotensive and vasodilatory agent. Induces neuronal differentiation in stem cells and in several neuroblastoma. Used to reprogram mouse embryonic fibrobl asts to induced pluripotent stem cells in combination with three other small molecules (Cat. Nos. 3742, 4423 and 4703). Also available as part of the PKA Tocriset™. Tocris Bioscience 1099
      Cell-permeable activator of adenylyl cyclase. Hypotensive and vasodilatory agent. Induces neuronal differentiation in stem cells and in several neuroblastoma. Used to reprogram mouse embryonic fibroblasts to induced pluripotent stem cells in combination with three other small molecules (Cat. Nos. 3742, 4423 and 4703). Also available as part of the PKA Tocriset?. Tocris Bioscience 1099
      Cyclases Tocris Bioscience 1099
      Enzymes Tocris Bioscience 1099
      Forskolin(Colforsin) is a labdane diterpenoid with antihypertensive, positive inotropic, platelet aggregation inhibitory and adenylate cyclase activating properties. MedChem Express
      Forskolin(Colforsin) is a labdane diterpenoid with antihypertensive, positive inotropic, platelet aggregation inhibitory and adenylate cyclase activating properties.; IC50 Value: 0.5 uM (EC50); Target: Adenylate cyclase; in vitro: Forskolin (10 microM) rapidly increased cAMP levels in bovine thyroid slices both in the absence and presence of a phosphodiesterase inhibitor. MedChem Express HY-15371
      GPCR/G Protein TargetMol T2939
      Others MedChem Express HY-15371

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:
       Esters
       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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