ChemSpider 2D Image | 7'-O-demethylisocephaeline | C27H36N2O4

7'-O-demethylisocephaeline

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID9060170

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1'β)-10,11-Dimethoxyemetan-6',7'-diol [ACD/IUPAC Name]
(1'β)-10,11-Dimethoxyemetan-6',7'-diol [German] [ACD/IUPAC Name]
(1'β)-10,11-Diméthoxyémétan-6',7'-diol [French] [ACD/IUPAC Name]
6,7-Isoquinolinediol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-, (1S)- [ACD/Index Name]
7'-O-demethylisocephaeline
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-6,7-diol
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-6,7-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519546/
  • Miscellaneous

    • Chemical Class:

      A pyridoisoquinoline consisting of (1'<stereo>beta</stereo>)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from <ital>Psychotria klugii</ital> and exhibits antileishmanial activity. ChEBI CHEBI:65740
      A pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits an tileishmanial activity. ChEBI CHEBI:65740
      A pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria; klugii and exhibits antileishmanial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65740

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 8.62
Polar Surface Area: 74 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 358.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  6.688
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.772 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -19.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0854
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8154  (months      )
   Biowin4 (Primary Survey Model) :   3.0466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6910
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 23.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.51E+011 
   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 = 285.2614 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.997 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.706E+007
      Log Koc:  7.232 

 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 = 2.834 (BCF = 682.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.036E+017  hours   (3.348E+016 days)
    Half-Life from Model Lake : 8.767E+018  hours   (3.653E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       7.44e-009       0.9          1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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