ChemSpider 2D Image | Asperlicin E | C25H18N4O3

Asperlicin E

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID129152

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]chinazolino[3,2-a][1,4]benzodiazepin-5,11(12aH)-dion [German] [ACD/IUPAC Name]
(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione [ACD/IUPAC Name]
(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tétrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazépine-5,11(12aH)-dione [French] [ACD/IUPAC Name]
11H-Indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione, 13,17b,18,18a-tetrahydro-17b-hydroxy-, (12aR,17bS,18aS)- [ACD/Index Name]
93413-05-9 [RN]
Asperlicin E
(+)-asperlicin E
11H-Indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dione, 13,17b,18,18a-tetrahydro-17b-hydroxy-, (12aR-(12aα,17bα,18aα))-

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

LGN16HT207 [DBID]
UNII:LGN16HT207 [DBID]
UNII-LGN16HT207 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moe ity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. ChEBI CHEBI:90903

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

Density: 1.6±0.1 g/cm3
Boiling Point: 726.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 393.4±35.7 °C
Index of Refraction: 1.844
Molar Refractivity: 117.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 78.30
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 78.32
Polar Surface Area: 85 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 75.3±7.0 dyne/cm
Molar Volume: 263.3±7.0 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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-018  (Modified Grain method)
    Subcooled liquid VP: 1.06E-015 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):  129.4
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.069E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -16.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5490
   Biowin2 (Non-Linear Model)     :   0.2248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   3.3873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2382
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0980
 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):  1.41E-013 Pa (1.06E-015 mm Hg)
  Log Koa (Koawin est  ): 16.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+007 
       Octanol/air (Koa) model:  1E+004 
   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 = 195.3847 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5157
      Log Koc:  3.712 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+015  hours   (1.03E+014 days)
    Half-Life from Model Lake : 2.696E+016  hours   (1.123E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00896         1.31         1000       
   Water     49.6            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  0.0972          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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