ChemSpider 2D Image | cyathusal A | C17H14O7

cyathusal A

  • Molecular FormulaC17H14O7
  • Average mass330.289 Da
  • Monoisotopic mass330.073944 Da
  • ChemSpider ID20568539

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

1H,6H-Pyrano[4,3-c][2]benzopyran-7-carboxaldehyde, 9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]- [ACD/Index Name]
9,10-Dihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]-1H,6H-pyrano[4,3-c]isochromen-7-carbaldehyd [German] [ACD/IUPAC Name]
9,10-Dihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde [ACD/IUPAC Name]
9,10-Dihydroxy-8-méthoxy-1-oxo-3-[(1E)-1-propén-1-yl]-1H,6H-pyrano[4,3-c]isochromène-7-carbaldéhyde [French] [ACD/IUPAC Name]
9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde
943632-90-4 [RN]
cyathusal A
9,10-dihydroxy-1-keto-8-methoxy-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carboxaldehyde
More...

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

V5JT94K55J [DBID]
UNII:V5JT94K55J [DBID]
UNII-V5JT94K55J [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic heterotricyclic compound that is 1<element>H</element>,6<element>H</element>-pyrano[4,3-<ital>c</ital>]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methox y group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom <ital>Cyathus stercoreus</ital> and exhibits radical scavenging activities . ChEBI CHEBI:65702
      An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methox; y group at position 8, oxo group at position 1 an d a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities; . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65702
      An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. ChEBI CHEBI:65702

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 238.7±25.0 °C
Index of Refraction: 1.672
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 42.09
ACD/KOC (pH 5.5): 468.75
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 24.38
Polar Surface Area: 102 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 217.4±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2266
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5539.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0653
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7735
   Biowin6 (MITI Non-Linear Model):   0.5920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8257
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  1.81E+004 
   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 = 376.6461 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 383.1061 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.447 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.102 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.168751 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    49.737503 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    33.563 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    33.179 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  217
      Log Koc:  2.337 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.19E+014  hours   (2.996E+013 days)
    Half-Life from Model Lake : 7.843E+015  hours   (3.268E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.52e-007       0.307        1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement