ChemSpider 2D Image | Honokiol | C18H18O2

Honokiol

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID65254

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Featured data source



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

[1,1'-Biphenyl]-2,4'-diol, 3',5-di-2-propen-1-yl- [ACD/Index Name]
2-(4-hydroxy-3-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol
3',5-Di-2-propenyl-[1,1'-biphenyl]-2,4'-diol
3',5-Diallyl-2,4'-biphenyldiol [ACD/IUPAC Name]
3',5-Diallyl-2,4'-biphenyldiol [German] [ACD/IUPAC Name]
3',5-Diallyl-2,4'-biphényldiol [French] [ACD/IUPAC Name]
3',5-Diallylbiphenyl-2,4'-diol
35354-74-6 [RN]
5,3'-DIALLYL-2,4'-DIHYDROXYBIPHENYL
Honokiol [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 293100 [DBID]
AIDS002243 [DBID]
AIDS-002243 [DBID]
C10630 [DBID]
H4914_SIGMA [DBID]
NSC293100 [DBID]
ZINC00001536 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      41 LKT Labs [H5654]
      Danger Biosynth Q-100425
      GHS05; GHS09 Biosynth Q-100425
      H318 LKT Labs [H5654]
      H318; H411 Biosynth Q-100425
      P273; P280; P305+P351+P338 Biosynth Q-100425
      UN 3077 9/PG 3 LKT Labs [H5654]
      Xi LKT Labs [H5654]
    • Target Organs:

      Akt inhibitor;MEK inhibitor TargetMol T3001
    • Compound Source:

      Constit. of Magnolia spp. Zerenex Molecular [ZBioX-0295]
    • Bio Activity:

      Akt-phosphorylation;MEK TargetMol T3001
      Anti-inflammatory, antioxidant, antitumor and antiangiogenic agent. Blocks NF-?B activation by a variety of stimuli, including TNF and okadaic acid. Shown to scavenge superoxide and peroxyl radicals. Also inhibits a variety of inflammatory responses. Tocris Bioscience 4590
      Anti-inflammatory, antioxidant, antitumor and antiangiogenic agent. Blocks NF-?B activation by a variety of stimuli, including TNF and okadaic acid. Shown to scavenge superoxide and peroxyl radicals. Also inhibits a variety of inflammatory responses. Reverses cardiac hypertrophy in mice via SIRT3 activation. Tocris Bioscience 4590
      Anti-inflammatory, antioxidant, antitumor and antiangiogenic agent. Blocks NF-kappaB activation by a variety of stimuli, including TNF and okadaic acid. Shown to scavenge superoxide and peroxyl radicals. Also inhibits a variety of inflammatory responses. Reverses cardiac hypertrophy in mice via SIRT3 activation. Tocris Bioscience 4590
      Anti-tumorigenic activity; Zerenex Molecular [ZBioX-0295]
      Apoptosis MedChem Express HY-N0003
      Apoptosis inducer MedChem Express HY-N0003
      Apoptosis; MedChem Express HY-N0003
      Blocks NF-?B activation. Displays anti-inflammatory and antioxidant properties Tocris Bioscience 4590
      Blocks NF-?B activation; also anti-inflammatory and antioxidant Tocris Bioscience 4590
      Blocks NF-kappaB activation; also anti-inflammatory and antioxidant Tocris Bioscience 4590
      Cell Biology Tocris Bioscience 4590
      Cytokine and NF-kB Signaling Tocris Bioscience 4590
      Honokiol(NSC-293100), a hydroxylated biphenyl compound isolated from the Chinese herb Magnolia officinalis, has been reported to have anticancer activities in a variety of cancer cell lines. MedChem Express http://www.medchemexpress.com/Bisdemethoxycurcumin.html, HY-N0003
      NF-kB/IkB Tocris Bioscience 4590
      Phosphoinositide 3-kinase (PI3K)/Akt pathway inhibitor Hello Bio HB0328
      Phosphoinositide 3-kinase (PI3K)/Akt pathway inhibitor. Inhibits NO, prostaglandin E2 and TNF-α production. Inhibits NFκB and scavenges superoxide and peroxyl radicals. Shows anti-inflammatory, antitumor and anti-angiogenic actions. Hello Bio HB0328
      PI3K/Akt/mTOR Signaling; MAPK Signaling TargetMol T3001
      Signal Transduction Tocris Bioscience 4590

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 184.0±21.9 °C
Index of Refraction: 1.602
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 813.49
ACD/KOC (pH 5.5): 4215.25
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 808.82
ACD/KOC (pH 7.4): 4191.02
Polar Surface Area: 40 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 240.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  1.244
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9617
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2598
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7616 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 3.599 (BCF = 3970)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+008  hours   (4.231E+006 days)
    Half-Life from Model Lake : 1.108E+009  hours   (4.616E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000495        1.9          1000       
   Water     5.05            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  37.5            8.1e+003     0          
     Persistence Time: 2.84e+003 hr




                    

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