ChemSpider 2D Image | calycosin | C16H12O5

calycosin

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID4444104

More details:






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

20575-57-9 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(3-hydroxy-4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
calycosin [Wiki]
[20575-57-9] [RN]
3',7-dihydroxy-4'-methoxyisoflavone
3'-hydroxyformononetin
More...

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

09N3E8P7TA [DBID]
C01562 [DBID]
CHEBI:17793 [DBID]
UNII:09N3E8P7TA [DBID]
UNII-09N3E8P7TA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17793, CHEBI:17793
      Flavonoids Phenol-Explorer 854
      Isoflavonoids Phenol-Explorer 854
    • Compound Source:

      (-)-maackiain biosynthesis PlantCyc CPD-9539
      calycosin 7-O-glucoside biosynthesis PlantCyc CPD-9539
      Cicer arietinum PlantCyc CPD-9539
      Glycine max PlantCyc CPD-9539
      Linum usitatissimum PlantCyc CPD-9539
      Lotus japonicus PlantCyc CPD-9539
      Medicago truncatula PlantCyc CPD-9539
      Phaseolus vulgaris PlantCyc CPD-9539
      rot-2'-enonate biosynthesis PlantCyc CPD-9539
      Trifolium pratense PlantCyc CPD-9539
    • Bio Activity:

      Calycosin (Cyclosin) is a natural active compound with anti-oxidative and anti-inflammation activity. MedChem Express
      Calycosin (Cyclosin) is a natural active compound with anti-oxidative and anti-inflammation activity.; IC50 value:; Target: ; in vitro: calycosin had obvious anti-proliferation effects on SKOV3 cells in a dose- and time-dependent manner. MedChem Express HY-N0519
      calycosin + NADPH + H+ + oxygen -> pseudobaptigenin + NADP+ + 2 H2O PlantCyc CPD-9539
      calycosin + UDP-alpha-D-glucose -> calycosin 7-O-glucoside + UDP + H+ PlantCyc CPD-9539
      formononetin + NADPH + oxygen + H+ -> calycosin + NADP+ + H2O PlantCyc CPD-9539
      Others MedChem Express HY-N0519
      S-adenosyl-L-methionine + calycosin -> 2',7-dihydroxy-4',5'-dimethoxyisoflavone + S-adenosyl-L-homocysteine PlantCyc CPD-9539
      S-adenosyl-L-methionine + calycosin -> S-adenosyl-L-homocysteine + 7-hydroxy-4'5'-dimethoxyisoflavone + H+ PlantCyc CPD-9539

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 205.7±23.6 °C
Index of Refraction: 1.669
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.68
ACD/KOC (pH 5.5): 604.41
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 14.93
ACD/KOC (pH 7.4): 164.98
Polar Surface Area: 76 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 200.1±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  542.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.28 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 :   2.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1145
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.3878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 17.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  6.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5246 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2871
      Log Koc:  3.458 

 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 = 0.287 (BCF = 1.936)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.273E+013  hours   (1.781E+012 days)
    Half-Life from Model Lake : 4.662E+014  hours   (1.942E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.68e-008       0.779        1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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