ChemSpider 2D Image | periplogenin | C23H34O5

periplogenin

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID10131
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



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

(3β,5β)-3,5,14-Trihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3,5,14-Trihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3,5,14-Trihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
3b,5,14-Trihydroxy-5b-card-20(22)-enolide
514-39-6 [RN]
Card-20(22)-enolide, 3,5,14-trihydroxy-, (3β,5β)-
Card-20(22)-enolide, 3,5,14-trihydroxy-, (3β,5β)- [ACD/Index Name]
periplogenin
[514-39-6] [RN]
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B6808P7IY9 [DBID]
UNII:B6808P7IY9 [DBID]
UNII-B6808P7IY9 [DBID]
ZINC04023037 [DBID]
  • Miscellaneous
    • Compound Source:

      Aglycone from Alloemicymarin, also in seeds of Speirantha preussii Zerenex Molecular [ZBioX-0172]
    • Bio Activity:

      Antiproliferative activity toward three human-derived (HT-1080 fibrosarcoma, lung A549 adenocarcinoma, cervix HeLa adenocarcinoma) Zerenex Molecular [ZBioX-0172]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 200.4±23.6 °C
Index of Refraction: 1.622
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.48
ACD/KOC (pH 5.5): 146.90
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.48
ACD/KOC (pH 7.4): 146.90
Polar Surface Area: 87 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 295.8±3.0 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 2.02E-012 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):  140
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4828.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1588
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7879  (months      )
   Biowin4 (Primary Survey Model) :   3.0290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5797
   Biowin6 (MITI Non-Linear Model):   0.1434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4712
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 10.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5347 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1807
      Log Koc:  3.257 

 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 = 0.561 (BCF = 3.639)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.052E+007  hours   (2.105E+006 days)
    Half-Life from Model Lake : 5.512E+008  hours   (2.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0779          1.74         1000       
   Water     37.6            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 975 hr




                    

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