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ChemSpider 2D Image | Fisetin | C15H10O6

Fisetin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4444933

More details:



Featured data source



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

2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3,7-dihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one
208-434-4 [EINECS]
3,7,3',4'-Tetrahydroxyflavone
3,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy- [ACD/Index Name]
528-48-3 [RN]
5-Deoxyquercetin
More...

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

AIDS003057 [DBID]
AIDS-003057 [DBID]
BRN 0292829 [DBID]
C.I. 75620 [DBID]
C10041 [DBID]
CCRIS 4693 [DBID]
DivK1c_006556 [DBID]
KBio1_001500 [DBID]
KBio2_001676 [DBID]
KBio2_004244 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25473]
      Yellow crystals Indofine [021167S] , [F-002]
    • Safety:

      20/21/22 Novochemy [NC-25473]
      20/21/36/37/39 Novochemy [NC-25473]
      26-37 Alfa Aesar L14207
      36/37/38 Alfa Aesar L14207
      GHS07 Biosynth Q-100599
      GHS07; GHS09 Novochemy [NC-25473]
      H304; H332; H403 Novochemy [NC-25473]
      H315; H319; H335 Biosynth Q-100599
      H315-H319-H335 Alfa Aesar L14207
      H319, H335, H315 LKT Labs [F3473]
      IRRITANT Alfa Aesar L14207
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100599
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L14207
      P332+P313; P305+P351+P338 Novochemy [NC-25473]
      R22 Novochemy [NC-25473]
      R36/37/38 LKT Labs [F3473]
      Warning Alfa Aesar L14207
      Warning Biosynth Q-100599
      Warning Novochemy [NC-25473]
      Xi LKT Labs [F3473]
    • Target Organs:

      Sirtuin activator TargetMol T2879
    • Chemical Class:

      A 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. ChEBI CHEBI:42567, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42567
      flavone Microsource [01502247]
    • Drug Status:

      experimental Microsource [01502247]
    • Compound Source:

      Rhus and Acacia spp. Microsource [01502247]
    • Bio Activity:

      Antioxidants Tocris Bioscience 5016
      Chromatin/Epigenetic TargetMol T2879
      Naturally occuring flavonoid and antioxidant. Inhibits PI 3-K, Akt, mTOR and Cdk6. Displays antiproliferative activity in prostate cancer cells. Shown to activate ERK; exhibits neuroprotective activit y in Huntington's disease models. Also a DNMT1 inhibitor. Tocris Bioscience 5016
      Naturally occuring flavonoid and antioxidant. Inhibits PI 3-K, Akt, mTOR and Cdk6. Displays antiproliferative activity in prostate cancer cells. Shown to activate ERK; exhibits neuroprotective activity in Huntington's disease models. Also a DNMT1 inhibitor. Tocris Bioscience 5016
      Naturally occuring flavonoid and antioxidant; neuroprotective Tocris Bioscience 5016
      Other Pharmacology Tocris Bioscience 5016
      Sirtuins TargetMol T2879
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 233.0±23.6 °C
Index of Refraction: 1.785
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.27
ACD/KOC (pH 5.5): 286.00
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 68.20
Polar Surface Area: 107 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 98.9±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-014  (Modified Grain method)
    MP  (exp database):  330 deg C
    Subcooled liquid VP: 6.33E-011 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):  5489
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -17.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2562
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5767
   Biowin6 (MITI Non-Linear Model):   0.4034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4246
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.44E-009 Pa (6.33E-011 mm Hg)
  Log Koa (Koawin est  ): 18.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  1.8E+006 
   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 = 239.0600 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.7
      Log Koc:  2.514 

 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 = -0.630 (BCF = 0.2345)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+016  hours   (8.189E+014 days)
    Half-Life from Model Lake : 2.144E+017  hours   (8.934E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.29e-007       0.761        1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr




                    

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