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ChemSpider 2D Image | Kaempferol | C15H10O6

Kaempferol

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4444395

More details:

Featured data source
The Merck Index Online

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

208-287-6 [EINECS]
3 4' 5 7-tetrahydroxyflavone
3,4',5,7-tetrahydroxyflavone
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
304401 [Beilstein]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2- (4-hydroxyphenyl)-
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
More...

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

520-18-3480-20-6 [DBID]
60010_FLUKA [DBID]
AI3-36096 [DBID]
AIDS001404 [DBID]
AIDS-001404 [DBID]
BRN 0304401 [DBID]
C.I. 75640 [DBID]
C05903 [DBID]
CCRIS 41 [DBID]
CHEBI:28499 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Yellow powder Indofine [021123S] , [021124S] , [K-102]

    • Toxicity:

      Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D4795

    • Target Organs:

      Others TargetMol T2177

    • Chemical Class:

      A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28499, CHEBI:28499
      Flavonoids Phenol-Explorer 290
      Flavonols Phenol-Explorer 290

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]
      Pterogyne nitens (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]

    • Bio Activity:

      Apoptosis Tocris Bioscience 3603
      Apoptosis Inducers Tocris Bioscience 3603
      Cell Biology Tocris Bioscience 3603
      Kaempferol(Kempferol) is a relatively common nontoxic, natural dietary compound which has been reported to reduce the risk of ovarian cancer.; IC50 value: Kaempferol inhibits proliferation of ovarian cancer cells at 40?M or higher concentrations[2].; Target: Anticancer; Kaempferol (3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one) is a relatively common nontoxic, natural dietary compound which has been reported to reduce the risk of ovarian cancer[1].; in vitro: Kaempferol was found to inhibit estrogen receptor alpha expression in breast cancer cells and to induce apoptosis in glioblastoma cells and lung cancer cells by activation of MEK-MAPK. MedChem Express HY-14590
      Naturally occurring flavonoid found in Gingko biloba and red wines that activates the mitochondrial Ca2+ uniporter (EC50 = 7 ?M). Induces caspase-9-mediated apoptosis in a variety of cancer cell lines via downregulation of polo-like kinase 1 (PLK1) expression. Exhibits antioxidant activity and attenuates osteoclastic bone reabsorption in vitro. Also blocks EGF-induced histone H3Ser10 phosphorylation in mouse epidermal JB6 C141 cells. Tocris Bioscience 3603
      Naturally occurring flavonoid found in Gingko biloba and red wines that activates the mitochondrial Ca2+ uniporter (EC50 = 7 ?M). Induces caspase-9-mediated apoptosis in a variety of cancer cell lines via downregulation of polo-like kinase 1 (PLK1) expression. Exhibits antioxidant activity and attenuates osteoclastic bone reabsorption in vitro. Also blocks EGF-induced histone H3Ser10 phosphorylati on in mouse epidermal JB6 C141 cells. Tocris Bioscience 3603
      Naturally occurring flavonoid found in Gingko biloba and red wines that activates the mitochondrial Ca2+ uniporter (EC50 = 7 muM). Induces caspase-9-mediated apoptosis in a variety of cancer cell lines via downregulation of polo-like kinase 1 (PLK1) expression. Exhibits antioxidant activity and attenuates osteoclastic bone reabsorption in vitro. Also blocks EGF-induced histone H3Ser10 phosphorylation in mouse epidermal JB6 C141 cells. Tocris Bioscience 3603
      Others MedChem Express HY-14590
      Others TargetMol T2177
      Proapoptotic; downregulates PLK1 expression and activates mitochondrial Ca2+ uniporter Tocris Bioscience 3603
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 582.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 226.1±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: 2.05
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 20.38
ACD/KOC (pH 5.5): 287.79
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 16.87
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) =  1.96

 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):  1.05E-013  (Modified Grain method)
    MP  (exp database):  277 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):  1191
       log Kow used: 1.96 (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 :   6.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.546
      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  ): 16.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  8.63E+003 
   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 = -0.032 (BCF = 0.9299)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+013  hours   (6.51E+011 days)
    Half-Life from Model Lake : 1.704E+014  hours   (7.102E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000124        0.761        1000       
   Water     23.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 704 hr

Click to predict properties on the Chemicalize site


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