ChemSpider 2D Image | Strongylophorin 26 | C27H36O6

Strongylophorin 26

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID10200466

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-[[(4S,4aR,6aR,7S,8S,10aS,10bS)-decahydro-8-hydroxy-4,6a,8-trimethyl-3-oxo-3H-4,10b-propano-1H-naphtho[1,2-c]pyran-7-yl]methyl]-6-methoxy- [ACD/Index Name]
2-{[(13α,14β)-13-Hydroxy-8,13-dimethyl-15-oxo-15,17-epoxypodocarpan-14-yl]methyl}-6-methoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2-{[(13α,14β)-13-Hydroxy-8,13-dimethyl-15-oxo-15,17-epoxypodocarpan-14-yl]methyl}-6-methoxy-1,4-benzoquinone [ACD/IUPAC Name]
2-{[(13α,14β)-13-Hydroxy-8,13-diméthyl-15-oxo-15,17-époxypodocarpan-14-yl]méthyl}-6-méthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-{[(13α,14β)-13-hydroxy-8,13-dimethyl-15-oxo-15,17-epoxypodocarpan-14-yl]methyl}-6-methoxycyclohexa-2,5-diene-1,4-dione
Strongylophorin 26
strongylophorine-26
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389231/
  • Miscellaneous

    • Chemical Class:

      A diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13<stereo>alpha</stereo>,14<stereo>beta</stereo> stereoisomer). Isolated from the marine sponge <ital>Petrosia corticata</ital>, it exhibits antineoplastic activity. ChEBI CHEBI:66527
      A diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66527, CHEBI:66527

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.41
ACD/KOC (pH 5.5): 2734.55
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.41
ACD/KOC (pH 7.4): 2734.55
Polar Surface Area: 90 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 366.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-013 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):  4.778
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3651
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6511
 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):  5.99E-011 Pa (4.49E-013 mm Hg)
  Log Koa (Koawin est  ): 17.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+004 
       Octanol/air (Koa) model:  3.47E+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 =  60.5090 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   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    :  184
      Log Koc:  2.265 

 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 = 1.971 (BCF = 93.54)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.448E+012  hours   (1.02E+011 days)
    Half-Life from Model Lake : 2.671E+013  hours   (1.113E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00283         3.24         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.51            3.89e+004    0          
     Persistence Time: 7.07e+003 hr

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