ChemSpider 2D Image | laccaridione B | C23H26O6

laccaridione B

  • Molecular FormulaC23H26O6
  • Average mass398.449 Da
  • Monoisotopic mass398.172943 Da
  • ChemSpider ID8106375

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Ethoxy-10-hydroxy-7-methoxy-3-[(2E)-4-methyl-2-hexen-2-yl]-1H-benzo[g]isochromen-8,9-dion [German] [ACD/IUPAC Name]
1-Ethoxy-10-hydroxy-7-methoxy-3-[(2E)-4-methyl-2-hexen-2-yl]-1H-benzo[g]isochromene-8,9-dione [ACD/IUPAC Name]
1-Éthoxy-10-hydroxy-7-méthoxy-3-[(2E)-4-méthyl-2-hexén-2-yl]-1H-benzo[g]isochromène-8,9-dione [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-8,9-dione, 3-[(1E)-1,3-dimethyl-1-penten-1-yl]-1-ethoxy-10-hydroxy-7-methoxy- [ACD/Index Name]
320369-81-1 [RN]
laccaridione B
1-ethoxy-10-hydroxy-7-methoxy-3-[(2E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione

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

39MO28S0TH [DBID]
UNII:39MO28S0TH [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic heterotricyclic compound that is 1<element>H</element>-benzo[<ital>g</ital>]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain <ital>Laccaria amethystea</ital>, it exhibits inhibitory activ ity against proteases. ChEBI CHEBI:66541
      An organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex -2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. ChEBI CHEBI:66541
      An organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group; at position 7 and a 4-methylh ex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activ; ity against proteases. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66541

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 193.1±23.6 °C
Index of Refraction: 1.589
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 30.71
ACD/KOC (pH 5.5): 190.22
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 82 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 318.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.51E-010 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):  0.5081
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.808E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3684
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3374
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6496
 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):  8.68E-008 Pa (6.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.6 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 428.1031 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2063.850098 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.800 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.74
      Log Koc:  1.776 

 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 = 3.240 (BCF = 1737)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+008  hours   (1.368E+007 days)
    Half-Life from Model Lake : 3.581E+009  hours   (1.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000414        0.013        1000       
   Water     10.6            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  31.5            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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