ChemSpider 2D Image | Harmine | C13H12N2O

Harmine

  • Molecular FormulaC13H12N2O
  • Average mass212.247 Da
  • Monoisotopic mass212.094955 Da
  • ChemSpider ID4444445

More details:



Featured data source



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

7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
7-Methoxy-1-methyl-9H-β-carbolin [German] [ACD/IUPAC Name]
7-Methoxy-1-methyl-9H-β-carboline [ACD/IUPAC Name]
7-Méthoxy-1-méthyl-9H-β-carboline [French] [ACD/IUPAC Name]
9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl-
9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl- [ACD/Index Name]
harmina [Portuguese]
Harmine [Wiki]
Telepathine [Wiki]
More...

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

286044_ALDRICH [DBID]
51400_FLUKA [DBID]
AIDS109052 [DBID]
AIDS-109052 [DBID]
BAS 00654992 [DBID]
BRN 0178813 [DBID]
C06538 [DBID]
DivK1c_006707 [DBID]
KBio1_001651 [DBID]
KBio2_001608 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Solid Indofine [H-005]
    • Safety:

      20/22-36 Alfa Aesar L19068
      26-36/37 Alfa Aesar L19068
      9-26-36-60 Alfa Aesar L19068
      GHS08 Biosynth H-1200
      H302-H332-H319 Alfa Aesar L19068
      H371 Biosynth H-1200
      HARMFUL Alfa Aesar L19068
      P260; P309+P311 Biosynth H-1200
      P280h-P305+P351+P338 Alfa Aesar L19068
      Warning Alfa Aesar L19068
      Warning Biosynth H-1200
    • Target Organs:

      MAO inhibitors TargetMol T1711
    • Chemical Class:

      alkaloid Microsource [01500867]
    • Drug Status:

      experimental Microsource [01500867]
    • Compound Source:

      Alkaloid from Peganum harmala, several Banisteriopsis spp., Passiflora edulis and several other spp. (Zygophyllaceae, Malphigiaceae, Passifloraceae) Zerenex Molecular [ZBioX-0190]
      Peganium harmala Microsource [01500867]
    • Bio Activity:

      5-HT Receptor MedChem Express HY-N0737A
      Antiparkinsonian agent; Zerenex Molecular [ZBioX-0190]
      Enzyme TargetMol T1711
      GPCR/G protein MedChem Express HY-N0737A
      Harmine, a tricyclic b-carboline alkaloid that was originally; isolated from seeds of Peganum harmala, has been reported to possess anxiolytic, behavioral effects. MedChem Express HY-N0737A
      MAO TargetMol T1711
      Potent and selective DYRK1A inhibitor Tocris Bioscience 5075
      Potent and selective inhibitor of DYRK1A (IC50 values are 80, 800 and 900 nM for DYRK1A, DYRK3 and DYRK2 respectively). Shown to inhibit direct phosphorylation of tau by DYRK1A (IC50 = 700 nM). Also r egulates PPAR? expression; exhibits antidiabetic activity. Orally bioavailable. Tocris Bioscience 5075
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 421.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 139.8±17.0 °C
Index of Refraction: 1.706
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.46
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 45.40
Polar Surface Area: 38 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 169.5±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) =  2.83
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-008  (Modified Grain method)
    MP  (exp database):  273 deg C
    Subcooled liquid VP: 2.41E-005 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):  2.676
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-012  atm-m3/mole
   Group Method:   6.43E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -9.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3589
   Biowin6 (MITI Non-Linear Model):   0.2056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0856
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 13.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  2.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.329E+004
      Log Koc:  4.124 

 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 = 2.041 (BCF = 110)
       log Kow used: 3.56 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.327E+006  hours   (5.527E+004 days)
    Half-Life from Model Lake : 1.447E+007  hours   (6.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00969         1.28         1000       
   Water     12.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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