ChemSpider 2D Image | Ancistrotanzanine A | C25H27NO4

Ancistrotanzanine A

  • Molecular FormulaC25H27NO4
  • Average mass405.486 Da
  • Monoisotopic mass405.194000 Da
  • ChemSpider ID8494564

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Naphthalenol, 2-[(3S)-3,4-dihydro-6,8-dimethoxy-1,3-dimethyl-5-isoquinolinyl]-8-methoxy-3-methyl- [ACD/Index Name]
2-[(3S)-6,8-Dimethoxy-1,3-dimethyl-3,4-dihydro-5-isochinolinyl]-8-methoxy-3-methyl-1-naphthol [German] [ACD/IUPAC Name]
2-[(3S)-6,8-Diméthoxy-1,3-diméthyl-3,4-dihydro-5-isoquinoléinyl]-8-méthoxy-3-méthyl-1-naphtol [French] [ACD/IUPAC Name]
2-[(3S)-6,8-Dimethoxy-1,3-dimethyl-3,4-dihydro-5-isoquinolinyl]-8-methoxy-3-methyl-1-naphthol [ACD/IUPAC Name]
Ancistrotanzanine A
2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453555/
  • Miscellaneous

    • Chemical Class:

      An isoquinoline alkaloid that is (3<stereo>S</stereo>)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolat ed from the leaves of <ital>Ancistrocladus tanzaniensis</ital> and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI CHEBI:65406
      An isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolat; ed from the lea ves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65406
      An isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leave s of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI CHEBI:65406

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.9±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 337.50
ACD/KOC (pH 5.5): 1453.96
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1363.40
ACD/KOC (pH 7.4): 5873.49
Polar Surface Area: 60 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 337.0±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  0.001154
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044821 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 :   5.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.728E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1754
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 19.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  1.45E+007 
   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 = 406.6344 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.939 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    :  9.916E+006
      Log Koc:  6.996 

 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 = 3.219 (BCF = 1656)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+010  hours   (8.215E+008 days)
    Half-Life from Model Lake : 2.151E+011  hours   (8.962E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00126         0.631        1000       
   Water     1.21            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

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