ChemSpider 2D Image | All E-Teprenone | C23H38O

All E-Teprenone

  • Molecular FormulaC23H38O
  • Average mass330.547 Da
  • Monoisotopic mass330.292267 Da
  • ChemSpider ID4445389
  • Double-bond stereo - Double-bond stereo


More details:






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

All E-Teprenone
(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-on [German] [ACD/IUPAC Name]
(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one [ACD/IUPAC Name]
(5E,9E,13E)-6,10,14,18-Tétraméthyl-5,9,13,17-nonadécatétraén-2-one [French] [ACD/IUPAC Name]
(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one
5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-, (5E,9E,13E)- [ACD/Index Name]
5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-, (E,E,E)-
57B67OXM8F
6809-52-5 [RN]
E36U31
More...

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

E 0671 [DBID]
C13297 [DBID]
D01827 [DBID]
E-0671 [DBID]
E-671 [DBID]
Ea-0671 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07; GHS09 Biosynth Q-201790
      H302+H312+H332 W&J PharmaChem, Inc. [203073]
      H315; H319; H335; H410 Biosynth Q-201790
      P261; P273; P305+P351+P338; P501 Biosynth Q-201790
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203073]
      Warning Biosynth Q-201790
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-B0779
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-B0779
      HSP MedChem Express HY-B0779
      Teprenone(Geranylgeranylacetone; GGA)is commonly utilized to protect the gastric mucosa in peptic ulcer disease; has been shown to protect the myocardium from ischemia/reperfusion by activating heat s hock proteins. MedChem Express
      Teprenone(Geranylgeranylacetone; GGA)is commonly utilized to protect the gastric mucosa in peptic ulcer disease; has been shown to protect the myocardium from ischemia/reperfusion by activating heat shock proteins.; IC50 value:; Target: Hsp 70 activator; in vitro: GGA reduced doxorubicin cardiac toxicity, preserved cardiac function, prevented TUNEL-positive cardiac cell death, and reduced doxorubicin-induced oxidant production in a nitric oxide synthase-dependent and independent manner. MedChem Express HY-B0779
      Teprenone(Geranylgeranylacetone; GGA)is commonly utilized to protect the gastric mucosa in peptic ulcer disease; has been shown to protect the myocardium from ischemia/reperfusion by activating heat shock proteins.;IC50 value:;Target: Hsp 70 activator;In vitro: GGA reduced doxorubicin cardiac toxicity, preserved cardiac function, prevented TUNEL-positive cardiac cell death, and reduced doxorubicin-induced oxidant production in a nitric oxide synthase-dependent and independent manner. GGA also reduced heart doxorubicin-induced ROCK1 cleavage [1]. GGA suppressed the cell injury and apoptosis caused by cerebral I/R. Moreover, the protective effect of GGA was found to involve heat shock protein 90 (HSP90) and phosphorylated endothelial nitric oxide synthase (eNOS) expression and activity. Both the HSP90 and eNOS inhibitor abolished the effect of GGA [2].;In vivo: In xenograft-implanted mice, combined GGA/doxorubicin treatment decreased tumor growth more effectively than doxorubicin tr MedChem Express HY-B0779

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

Density: 0.9±0.1 g/cm3
Boiling Point: 442.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 168.0±9.8 °C
Index of Refraction: 1.483
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 248132.33
ACD/KOC (pH 5.5): 252981.67
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 248132.33
ACD/KOC (pH 7.4): 252981.67
Polar Surface Area: 17 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 379.0±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) =  8.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 2.79E-005 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):  0.0001836
       log Kow used: 8.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-002  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.080E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.95  (KowWin est)
  Log Kaw used:  -0.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5970
   Biowin2 (Non-Linear Model)     :   0.1054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1194
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.000322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.7791 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.405 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+005
      Log Koc:  5.388 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 8.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.458  hours
    Half-Life from Model Lake :      233.8  hours   (9.742 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00203         0.131        1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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