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ChemSpider 2D Image | (+)-cortistatin A | C30H36N2O3

(+)-cortistatin A

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID9736681
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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(+)-cortistatin A
(1R,2R,3S,5R,8β,17β)-3-(Dimethylamino)-17-(7-isochinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-1,2-diol [German] [ACD/IUPAC Name]
(1R,2R,3S,5R,8β,17β)-3-(Diméthylamino)-17-(7-isoquinoléinyl)-5,8-époxy-9,19-cyclo-9,10-sécoandrosta-9(11),10-diène-1,2-diol [French] [ACD/IUPAC Name]
(1R,2R,3S,5R,8β,17β)-3-(Dimethylamino)-17-(7-isoquinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol [ACD/IUPAC Name]
(1R,2R,3S,5R,8β,17β)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol
10a,12a-Epoxybenzo[4,5]cyclohept[1,2-e]indene-7,8-diol, 9-(dimethylamino)-1,2,3,3a,4,7,8,9,10,11,12,12b-dodecahydro-3-(7-isoquinolinyl)-3a-methyl-, (3S,3aR,7R,8R,9S,10aR,12aS,12bR)- [ACD/Index Name]
6VG04XOV89
882976-95-6 [RN]
Cortistatin A
(1R,2R,3S,5R)-3-(dimethylamino)-17β-(isoquinolin-7-yl)-5,8α-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol
More...
  • Miscellaneous
    • Chemical Class:

      A member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3<stereo>alpha</stereo> position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1<stereo>R</stereo>,2<stereo>R</stereo>,17<stereo>beta</stereo> enantiomer). ChEBI CHEBI:67171

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.6±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 9.43
ACD/KOC (pH 7.4): 77.46
Polar Surface Area: 66 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 362.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-016  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  1.075
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -16.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5982  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0309
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8352
 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):  5.28E-012 Pa (3.96E-014 mm Hg)
  Log Koa (Koawin est  ): 20.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+005 
       Octanol/air (Koa) model:  2.19E+008 
   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 = 415.6409 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.528 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  7.351E+004
      Log Koc:  4.866 

 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 = 2.912 (BCF = 817.3)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+014  hours   (3.958E+013 days)
    Half-Life from Model Lake : 1.036E+016  hours   (4.318E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       7.99e-005       0.349        1000       
   Water     3.41            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  8.15            3.89e+004    0          
     Persistence Time: 8.69e+003 hr




                    

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