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Search term: KQNZDYYTLMIZCT (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R,2E,6S,10E,13S,14aR)-1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one | C16H24O4

(1R,2E,6S,10E,13S,14aR)-1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID4940850
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,2E,6S,10E,13S,14aR)-1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-on [German] [ACD/IUPAC Name]
(1R,2E,6S,10E,13S,14aR)-1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one [ACD/IUPAC Name]
(1R,2E,6S,10E,13S,14aR)-1,13-Dihydroxy-6-méthyl-1,6,7,8,9,11a,12,13,14,14a-décahydro-4H-cyclopenta[f]oxacyclotridécin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,13S,14aR)- [ACD/Index Name]
(7S,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
(7S,15S,1R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
[20350-15-6]
1,6,7,8,9,11ab,12,13,14,14aa-Decahydro-1b,13a-dihydroxy-6b-methyl-4H-cyclopent(f)oxacyclotridecin-4-one
11006-23-8 [RN]
11039-44-4 [RN]
More...

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

NSC 56310 [DBID]
UPCMLD-DP095:001 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      <p>Brefeldin A is a reversible inhibitor of protein transport.&nbsp;</p> <p>Following treatment with Brefeldin A, the Golgi complex disassembles and redistributes into the endoplasmic reticulum within minutes. Brefeldin A is a potent, rapid and reversible inhibitor of secretion.</p> <p><br />Brefeldin A inhibits the GTPase exchange factor acting on the ARF protein. ARF activates ADP-ribosylation factors to the golgi complex.</p> <p><br /><strong><span style=text-decoration: underline;>Uses</span></strong><br />Brefeldin A is widely used in studies of membrane trafficking. It&nbsp;increases intracellular cytokine staining signals and is commonly used for intracellular staining of cytokines for flow cytometry. It blocks transport processes during cell activation and causes an accumulation of cytokines at the golgi complex/ endoplasmic reticulum.</p> <p><br />Brefeldin A also shows antibiotic actions and induces apoptosis and autophagy in mammalian cells. Recently, it has been shown to enhance CRISPR-mediated homology-directed repair (HDR) in hiPSCs (human induced pluripotent stem cells).</p> <p><br />Monensin sodium salt also <a href=/monensin-sodium-salt.html title=Monensin | Protein transport inhibitor | Hello Bio target=_self>available</a></p> Hello Bio [HB2949]
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2949]
      Buffers, molecular biology & reagents Hello Bio [HB2949]
      Cell signaling/Antibiotics/ Antivirals / antibacterials / immunomodulators Hello Bio [HB2949]
      Disrupts protein translocation to Golgi Tocris Bioscience 1231
      Reversible inhibitor of protein translocation from the endoplasmic reticulum (ER) to the Golgi apparatus. Blocks binding of ADP-ribosylation factor to the Golgi apparatus and inhibits GDP-GTP exchange . Can be used to induce autophagy in mammalian cells. Tocris Bioscience 1231
      Reversible inhibitor of protein translocation from the endoplasmic reticulum (ER) to the Golgi apparatus. Blocks binding of ADP-ribosylation factor to the Golgi apparatus and inhibits GDP-GTP exchange. Can be used to induce autophagy in mammalian cells. Also enhances CRISPR-mediated homology-directed repair (HDR) efficiency ~2-fold when applied at 100 nM, in human induced pluripotent stem cells (iPSCs). Tocris Bioscience 1231
      Reversible protein transport inhibitor Hello Bio [HB2949]
      Signal Transduction Tocris Bioscience 1231
      Translocation, Exocytosis & Endocytosis Tocris Bioscience 1231
      Type/Antibiotics Hello Bio [HB2949]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 180.8±22.2 °C
Index of Refraction: 1.513
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.74
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 177.74
Polar Surface Area: 67 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 252.9±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-009 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):  1946
       log Kow used: 1.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (26 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2504.4 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.393E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1057
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0397  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7301
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4970
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 8.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  9.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8438 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.82
      Log Koc:  1.358 

 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 = 0.124 (BCF = 1.33)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+006  hours   (5.461E+004 days)
    Half-Life from Model Lake :  1.43E+007  hours   (5.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.103           0.873        1000       
   Water     41.8            360          1000       
   Soil      58              720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 383 hr




                    

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