ChemSpider 2D Image | (-)-Indolactam V | C17H23N3O2

(-)-Indolactam V

  • Molecular FormulaC17H23N3O2
  • Average mass301.383 Da
  • Monoisotopic mass301.179016 Da
  • ChemSpider ID94747

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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(-)-Indolactam V
(-)-indolactam
(2S,5S)-1,2,4,5,6,8-Hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-on [German] [ACD/IUPAC Name]
(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [ACD/IUPAC Name]
(2S,5S)-5-(Hydroxyméthyl)-2-isopropyl-1-méthyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [French] [ACD/IUPAC Name]
3H-1,4-Diazonino[7,6,5-cd]indol-3-one, 1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- [ACD/Index Name]
90365-57-4 [RN]
Indolactam V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8CIY9O1323 [DBID]
AIDS006400 [DBID]
AIDS-006400 [DBID]
BRN 4711877 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      (-)-Indolactam V (ILV) is a protein kinase C activator, which strongly directs human ES cell-derived definitive endoderm into pancreatic endoderm.;Target: PKC;In vitro: Pancreatic endoderm induction by ILV alone has been shown to generate approximately 53% PDX1-positive cells, in contrast to 25% PDX1-positive cells achievable with standard inductors, FGF10, RA and CYC. Here, using human iPS-derived definitive endoderm, we demonstrated robust induction of pancreatic endoderm markers, PDX1, NGN3 and NEUROD1, only after inclusion of ILV to the FGF10, RA and CYC cocktail, underscoring the feasibility of generating pancreatic endoderm cells from human iPS cells through ILV-mediated guidance. It has been proposed that ILV may share an RA-dependent signaling pathway, allowing ultimately to streamline the process of efficient pancreatic endoderm derivation. [1] Due to the structural relatedness of the lyngbyatoxins and teleocidin, ILV was predicted to be a biosynthetic intermediate and was MedChem Express HY-12307
      Biochemicals & small molecules/Agonists & activators Hello Bio HB0002
      Enzymes/Kinase/PKC Hello Bio HB0002
      PKC MedChem Express HY-12307
      Synthetic PKC activator Hello Bio HB0002
      Synthetic protein kinase C (PKC) inhibitor. Also induces embryonic stem cell differentiation. Displays tumor promoting properties with mitogenic and comitogenic activating effects. Hello Bio HB0002
      TGF-beta/Smad; MedChem Express HY-12307

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 158.35
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.30
ACD/KOC (pH 7.4): 158.35
Polar Surface Area: 68 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 258.4±3.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  26.22
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30542 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -15.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8224
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0205
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4771
 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):  3.04E-009 Pa (2.28E-011 mm Hg)
  Log Koa (Koawin est  ): 17.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  987 
       Octanol/air (Koa) model:  7.66E+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 = 248.6524 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  3282
      Log Koc:  3.516 

 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 = 0.050 (BCF = 1.121)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+014  hours   (8.176E+012 days)
    Half-Life from Model Lake : 2.141E+015  hours   (8.919E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  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       3.08e-006       1.03         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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