ChemSpider 2D Image | ophioglonin | C16H10O7

ophioglonin

  • Molecular FormulaC16H10O7
  • Average mass314.246 Da
  • Monoisotopic mass314.042664 Da
  • ChemSpider ID9636002

More details:

Featured data source
Natural Product Updates

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

[1]Benzopyrano[3,2-c][2]benzopyran-7(5H)-one, 3,4,8,10-tetrahydroxy- [ACD/Index Name]
3,4,8,10-Tetrahydroxyisochromeno[4,3-b]chromen-7(5H)-on [German] [ACD/IUPAC Name]
3,4,8,10-Tetrahydroxyisochromeno[4,3-b]chromen-7(5H)-one [ACD/IUPAC Name]
3,4,8,10-Tétrahydroxyisochroméno[4,3-b]chromén-7(5H)-one [French] [ACD/IUPAC Name]
850894-18-7 [RN]
ophioglonin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480269/
ophiglonin
  • Miscellaneous

    • Chemical Class:

      A homoflavonoid that is isochromeno[4,3-<ital>b</ital>]chromen-7(5<element>H</element>)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from <ital>Ophioglossum petiolatum</ital >, it exhibits anti-HBV activity. ChEBI CHEBI:66823
      A homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66823, CHEBI:66823

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

Density: 1.9±0.1 g/cm3
Boiling Point: 659.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 253.6±25.0 °C
Index of Refraction: 1.852
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.36
ACD/KOC (pH 5.5): 640.16
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 13.74
ACD/KOC (pH 7.4): 148.22
Polar Surface Area: 116 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 126.2±5.0 dyne/cm
Molar Volume: 167.7±5.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  1660
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1644.4 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 :   1.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -19.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.6333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3258
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2988
 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):  1.09E-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 20.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  1.87E+008 
   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 = 256.3074 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   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    :  1999
      Log Koc:  3.301 

 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 = -0.309 (BCF = 0.491)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.109E+017  hours   (3.379E+016 days)
    Half-Life from Model Lake : 8.846E+018  hours   (3.686E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.29e-010       0.344        1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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