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ChemSpider 2D Image | Daidzein | C15H10O4

Daidzein

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID4445025

More details:

Featured data source
The Merck Index Online

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

207-635-4 [EINECS]
231523 [Beilstein]
4',7-Dihydroxy??iso??flavone
4',7-Dihydroxyisoflavone
486-66-8 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(4-hydroxy phenyl) chromone
7-Hydroxy-3-(4-hydroxy??phenyl)??chromone
7-Hydroxy-3-(4-hydroxy??phenyl)-4H-1-benzo??pyran-4-one
7-Hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
More...

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

6287WC5J2L [DBID]
AIDS059333 [DBID]
AIDS-059333 [DBID]
BRN 0231523 [DBID]
C10208 [DBID]
CCRIS 7600 [DBID]
CHEBI:28197 [DBID]
D7802_SIGMA [DBID]
DivK1c_001023 [DBID]
EU-0100412 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Fine off white solid Indofine [D-101]

    • Toxicity:

      Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound Toxin, Toxin-Target Database T3D3964

    • Safety:

      26-37-60 Alfa Aesar B22877
      36/37/38 Alfa Aesar B22877
      H315-H319-H335 Alfa Aesar B22877
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22877
      Warning Alfa Aesar B22877
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B22877
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22877

    • Target Organs:

      Phytoestrogen TargetMol T1238

    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28197, CHEBI:28197
      Flavonoids Phenol-Explorer 394
      Isoflavonoids Phenol-Explorer 394

    • Bio Activity:

      Analog of the phytoestrogen genistein (Cat. No. 1110). Blocks G1 phase cell cycle progression. Agonist at estrogen receptors. Tocris Bioscience 1417
      Arrests cell cycle in G1 phase Tocris Bioscience 1417
      Biochemicals & small molecules/Agonists & activators Hello Bio HB2488
      Cell Biology Tocris Bioscience 1417
      Cell Cycle Tocris Bioscience 1417
      Cell Cycle Inhibitors Tocris Bioscience 1417
      Daidzein is an inactive analogue of genistein, a tyrosine kinase inhibitor and an estrogen receptor activator. MedChem Express
      Daidzein is an inactive analogue of genistein, a tyrosine kinase inhibitor and an estrogen receptor activator.; Target: Tyrosine Kinase; Estrogen Receptor; Daidzein, one of the major soy phytoestrogens, had biphasic effects on osteogenesis and adipogenesis. MedChem Express HY-N0019
      Daidzein is an inactive analogue of genistein, a tyrosine kinase inhibitor and an estrogen receptor activator.;Target: Tyrosine Kinase; Estrogen ReceptorDaidzein, one of the major soy phytoestrogens, had biphasic effects on osteogenesis and adipogenesis. Daidzein stimulated osteogenesis (ALP activity and nodule formation) and decreased adipogenesis (the number of adipocytes) at concentrations below 20 microM, whereas it inhibited osteogenesis and stimulated adipogenesis at concentrations higher than 30 microM. In addition to ERs, daidzein transactivated not only peroxisome proliferator-activate receptor gamma (PPARgamma), but also PPARalpha and PPARdelta at micromolar concentrations [1].Daidzein has both estrogenic and anti-estrogenic effects. Experiments in cells and in animals showed that even low concentration stimulates breast tumor growth in in vitro and in vivo, and interfere with the antitumor effect of the cancer drug tamoxifen [2]. MedChem Express HY-N0019
      Endocrinology/ Hormones TargetMol T1238
      Estrogen Receptor/ERR MedChem Express HY-N0019
      Estrogen receptors (ER) agonist. Phytoestrogen. Hello Bio HB2488
      Estrogen receptors (ER) agonist. Soy phytoestrogen and genistein analog. Also shows activity at PPARs. Shows both estrogenic/anti-estrogenic activity, induces apoptosis and anticancer effects. Active <em>in vivo</em>. Hello Bio HB2488
      Others MedChem Express HY-N0019
      Phytoestrogen TargetMol T1238
      Receptors & Transporters/Nuclear hormone/Estrogen and related/Non-selective Hello Bio HB2488

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 201.2±23.6 °C
Index of Refraction: 1.699
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.60
ACD/KOC (pH 5.5): 882.49
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 28.45
ACD/KOC (pH 7.4): 271.15
Polar Surface Area: 67 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 176.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    MP  (exp database):  323 dec deg C
    Subcooled liquid VP: 6.38E-008 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):  568.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.15 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 :   3.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9969
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.3076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0421
 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):  8.51E-006 Pa (6.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  5.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6950 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3951
      Log Koc:  3.597 

 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 = 0.422 (BCF = 2.641)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+012  hours   (9.948E+010 days)
    Half-Life from Model Lake : 2.605E+013  hours   (1.085E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.07e-006       0.781        1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


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