ChemSpider 2D Image | Norathyriol | C13H8O6

Norathyriol

  • Molecular FormulaC13H8O6
  • Average mass260.199 Da
  • Monoisotopic mass260.032074 Da
  • ChemSpider ID4444975

More details:

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

1,3,6,7-Tetrahydroxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3,6,7-Tetrahydroxy-9H-xanthen-9-one [ACD/IUPAC Name]
1,3,6,7-Tétrahydroxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,3,6,7-Tetrahydroxyxanthen-9-one
1,3,6,7-tetrahydroxyxanthone
3542-72-1 [RN]
9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy- [ACD/Index Name]
Norathyriol
[3542-72-1] [RN]
1,3,6,7-Tetrahydroxy-xanthen-9-one
More...

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

AIDS011168 [DBID]
AIDS-011168 [DBID]
C10086 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from <ital>Garcinia mangostana</ital> and <ital>Maclur a pomifera</ital>, it exhibits inhibitory activity against protein kinase C. ChEBI CHEBI:7622
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclur; a pomifera, it exhibits inhibitory a ctivity against protein kinase C. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7622
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory act ivity against protein kinase C. ChEBI CHEBI:7622
      Hydroxybenzoketones Phenol-Explorer 1060
      Other polyphenols Phenol-Explorer 1060

    • Compound Source:

      Glycine max PlantCyc CPD-6884
      Linum usitatissimum PlantCyc CPD-6884
      tetrahydroxyxanthone biosynthesis (from benzoate) PlantCyc CPD-6884, CPD-6884

    • Bio Activity:

      1,3,7-trihydroxyxanthone + NADPH + H+ + oxygen -> 1,3,6,7-tetrahydroxyxanthone + NADP+ + H2O PlantCyc CPD-6884, CPD-6884

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

Density: 1.8±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 237.8±23.6 °C
Index of Refraction: 1.801
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 186.54
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.06
Polar Surface Area: 107 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 104.3±3.0 dyne/cm
Molar Volume: 147.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.49E-009 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):  30.33
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.599E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -17.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2256
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7691  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.4023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5634
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 20.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  1.06E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+004
      Log Koc:  4.145 

 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 = 0.538 (BCF = 3.454)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+016  hours   (1.381E+015 days)
    Half-Life from Model Lake : 3.615E+017  hours   (1.506E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       1.72e-010       1.28         1000       
   Water     17.7            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 764 hr

Click to predict properties on the Chemicalize site


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