ChemSpider 2D Image | IN00295 | C16H12O4

IN00295

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID4444070

More details:



Featured data source



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

207-623-9 [EINECS]
295DQC67BJ
485-72-3 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3- (4-methoxyphenyl)-
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)chromone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47752_FLUKA [DBID]
AIDS027672 [DBID]
AIDS-027672 [DBID]
C00858 [DBID]
CHEBI:18088 [DBID]
DivK1c_006319 [DBID]
KBio1_001263 [DBID]
KBio2_000853 [DBID]
KBio2_003421 [DBID]
KBio2_005989 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Others TargetMol T0724
    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18088, CHEBI:18088
      Flavonoids Phenol-Explorer 395
      Isoflavonoids Phenol-Explorer 395
    • Compound Source:

      (-)-maackiain biosynthesis PlantCyc FORMONONETIN
      (-)-medicarpin biosynthesis PlantCyc FORMONONETIN
      Cicer arietinum PlantCyc FORMONONETIN
      formononetin biosynthesis PlantCyc FORMONONETIN
      formononetin conjugates interconversion PlantCyc FORMONONETIN
      Glycine max PlantCyc FORMONONETIN
      Linum usitatissimum PlantCyc FORMONONETIN
      Lotus japonicus PlantCyc FORMONONETIN
      Medicago truncatula PlantCyc FORMONONETIN
      Phaseolus vulgaris PlantCyc FORMONONETIN
      rot-2'-enonate biosynthesis PlantCyc FORMONONETIN
      Trifolium pratense PlantCyc FORMONONETIN
    • Bio Activity:

      (2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone -> formononetin + H2O PlantCyc FORMONONETIN
      Formononetin (Formononetol; Flavosil) is a bioactive component extracted from the red clover; inhibits the proliferation of DU-145/PC-3 cells in a dose-dependent manner. MedChem Express
      Formononetin (Formononetol; Flavosil) is a bioactive component extracted from the red clover; inhibits the proliferation of DU-145/PC-3 cells in a dose-dependent manner.;IC50 value:;Target: anti-cancer ;In vitro: formononetin inhibited the proliferation of DU-145 cells in a dose-dependent manner. DU-145 cells treated with different concentrations of formononetin displayed obvious morphological changes of apoptosis under fluorescence microscopy. In addition, formononetin increased the proportion of early apoptotic DU-145 cells, down-regulated the protein levels of Bcl-2 and up-regulated those of RASD1 and Bax [1]. Formononetin significantly inhibited the cell growth of PC-3 in a dose-dependent manner, but no such effect was observed in RWPE1 cells. Formononetin treatment contributed to the reduced Bcl-2 protein level and the elevated Bax expression in PC-3 cells, thereby resulting in the increasing Bax/Bcl-2 ratios. Furthermore, the phosphorylated level of p38 in PC-3 cells was acti MedChem Express HY-N0183
      formononetin + NADPH + H+ + oxygen -> 2-hydroxyformononetin + NADP+ + H2O PlantCyc FORMONONETIN
      formononetin + NADPH + oxygen + H+ -> calycosin + NADP+ + H2O PlantCyc FORMONONETIN
      ononin + H2O -> formononetin + D-glucopyranose PlantCyc FORMONONETIN
      Others TargetMol T0724
      S-adenosyl-L-methionine + daidzein -> formononetin + S-adenosyl-L-homocysteine + H+ PlantCyc FORMONONETIN
      UDP-alpha-D-glucose + formononetin -> ononin + UDP + H+ PlantCyc FORMONONETIN
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 183.4±22.2 °C
Index of Refraction: 1.641
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.45
ACD/KOC (pH 5.5): 993.92
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 31.73
ACD/KOC (pH 7.4): 288.18
Polar Surface Area: 56 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    MP  (exp database):  256.5 deg C
    Subcooled liquid VP: 5.73E-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):  157.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.285 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 :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5506
   Biowin6 (MITI Non-Linear Model):   0.4103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1737
      Log Koc:  3.240 

 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 = 0.854 (BCF = 7.141)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.32E+009  hours   (1.8E+008 days)
    Half-Life from Model Lake : 4.712E+010  hours   (1.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.32e-005       0.779        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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