ChemSpider 2D Image | strongylin A | C22H32O3

strongylin A

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID8103745

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aS,7S,7aR,13aS)-9-Methoxy-4,4,7,7a-tetramethyl-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthen-12-ol [German] [ACD/IUPAC Name]
(4aS,7S,7aR,13aS)-9-Methoxy-4,4,7,7a-tetramethyl-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthen-12-ol [ACD/IUPAC Name]
(4aS,7S,7aR,13aS)-9-Méthoxy-4,4,7,7a-tétraméthyl-1,2,3,4,4a,5,6,7,7a,8-décahydrobenzo[d]xanthén-12-ol [French] [ACD/IUPAC Name]
136978-48-8 [RN]
Benzo[d]xanthen-12-ol, 1,2,3,4,4a,5,6,7,7a,8-decahydro-9-methoxy-4,4,7,7a-tetramethyl-, (4aS,7S,7aR,13aS)- [ACD/Index Name]
strongylin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490779/
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[<ital>d</ital>]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at p osition 9 (the 4a<stereo>S</stereo>,7<stereo>S</stereo>,7a<stereo>R</stereo>,13a<stereo>S</stereo> stereoisomer). Isolated from <ital>Strongylophora hartmani</ital>, it exhibits activity against the influenza virus. ChEBI CHEBI:66526
      A sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at p; osition 9 ( the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the ; influenza virus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66526
      A sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (th e 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. ChEBI CHEBI:66526

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51602.85
ACD/KOC (pH 5.5): 82207.47
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51512.89
ACD/KOC (pH 7.4): 82064.17
Polar Surface Area: 39 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 306.1±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 5.93E-007 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):  0.002923
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-009  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -6.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4660
   Biowin2 (Non-Linear Model)     :   0.2553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6668  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.1243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9615
 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):  7.91E-005 Pa (5.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5798 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.844E+005
      Log Koc:  5.585 

 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 = 4.198 (BCF = 1.578e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7394  hours   (308.1 days)
    Half-Life from Model Lake : 8.082E+004  hours   (3368 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00486         1.14         1000       
   Water     0.777           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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