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ChemSpider 2D Image | Genistein | C15H10O5

Genistein

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444448

More details:



Featured data source



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

207-174-9 [EINECS]
4',5,7-trihydroxyisoflavone
446-72-0 [RN]
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5-18-04-00594 [Beilstein]
5-18-04-00594 (Beilstein Handbook Reference) [Beilstein]
Genestein
More...

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

AIDS016499 [DBID]
AIDS-016499 [DBID]
AIDS097204 [DBID]
AIDS-097204 [DBID]
Bio1_000445 [DBID]
Bio1_000934 [DBID]
Bio1_001423 [DBID]
BRN 0263823 [DBID]
C.I. 75610 [DBID]
C06563 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Pale yellow powder Indofine [G-103]
    • Safety:

      GHS07 Biosynth Q-100484
      H302 Biosynth Q-100484
      H302 LKT Labs [G1652]
      IRRITANT Matrix Scientific 065210
      None LKT Labs [G1652]
      P301+P312; P330 Biosynth Q-100484
      R36/38 LKT Labs [G1652]
      Warning Biosynth Q-100484
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L14171
      Xi LKT Labs [G1652]
    • Target Organs:

      Topoisomerase inhibitor; PTK inhibitor TargetMol T1737
    • Chemical Class:

      isoflavone Microsource [00210296]
    • Drug Status:

      experimental BIONET-Key Organics KS-5128
      undetermined activity Microsource [00210296]
    • Compound Source:

      V. widely distributed in the Leguminosae subf. Papilionoideae but also in Podocarpus spicatus (Podocarpaceae) and Prunus spp. (Rosaceae). Also prod. by microorganisms Streptomyce Zerenex Molecular [ZBioX-0500]
      widely distributed in Leguminoseae Microsource [00210296]
    • Bio Activity:

      DNA Damage/DNA Repair TargetMol T1737
      EGFR Tocris Bioscience 1110
      EGFR MedChem Express HY-14596
      EGFR kinase inhibitor. Also estrogen and PPAR? ligand Tocris Bioscience 1110
      Enzyme-Linked Receptors Tocris Bioscience 1110
      Genistein(NPI 031L), a phytoestrogen found in soy products, is a highly specific inhibitor of protein tyrosine kinase (PTK) which blocks the mitogenic effect mediated by EGF on NIH-3T3 cells with IC50 of 12?M or by insulin with IC50 of 19 ?M.; IC50 Value:; It has been shown that genistein inhibits many type of cancers including prostate cancer (PCa) by regulating several cell signaling pathways and microRNAs (miRNAs).; in vitro: GEN effectively reversed estrogenicity of BPA by reversing mRNA and protein expressions of ER?, IGF-1R, pIRS-1, and pAkt induced by BPA in cellular model and also significantly decreased tumor growth and in vivo expressions of ER?, pIRS-1, and pAkt in xenografted mouse model [1]. MedChem Express HY-14596
      JAK/STAT Signaling MedChem Express HY-14596
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-14596
      Phytoestrogen with a wide range of biological actions. Inhibits protein tyrosine kinases including epidermal growth factor receptor kinase. Also binds to PPAR? and estrogen receptors and acts as an ag onist at GPER. Also available as part of the MAPK Cascade Inhibitor Tocriset™. Tocris Bioscience 1110
      Phytoestrogen with a wide range of biological actions. Inhibits protein tyrosine kinases including epidermal growth factor receptor kinase. Also binds to PPAR? and estrogen receptors and acts as an agonist at GPER. Also available as part of the MAPK Cascade Inhibitor Tocriset?. Tocris Bioscience 1110
      Phytoestrogen with a wide range of biological actions. Inhibits protein tyrosine kinases including epidermal growth factor receptor kinase. Also binds to PPARgamma and estrogen receptors and acts as an agonist at GPER. Also available as part of the MAPK Cascade Inhibitor Tocriset?. Tocris Bioscience 1110
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 1110
      Topoisomerase II; EGFR TargetMol T1737
      Weak estrogen; Zerenex Molecular [ZBioX-0500]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 217.1±23.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 51.63
ACD/KOC (pH 5.5): 564.59
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 42.32
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-012  (Modified Grain method)
    MP  (exp database):  301.5 dec deg C
    Subcooled liquid VP: 6.35E-009 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):  257.7
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.147E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  8.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6533
      Log Koc:  3.815 

 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 = 0.650 (BCF = 4.47)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+013  hours   (7.833E+011 days)
    Half-Life from Model Lake : 2.051E+014  hours   (8.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.42e-006       0.781        1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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