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Search term: ISFPDBUKMJDAJH-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Splitomicin | C13H10O2

Splitomicin

  • Molecular FormulaC13H10O2
  • Average mass198.217 Da
  • Monoisotopic mass198.068085 Da
  • ChemSpider ID5079

More details:

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

1,2-Dihydro-3H-benzo[f]chromen-3-on [German] [ACD/IUPAC Name]
1,2-Dihydro-3H-benzo[f]chromen-3-one [ACD/IUPAC Name]
1,2-Dihydro-3H-benzo[f]chromén-3-one [French] [ACD/IUPAC Name]
1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one
1H,2H,3H-naphtho[2,1-b]pyran-3-one
3H-Naphtho[2,1-b]pyran-3-one, 1,2-dihydro- [ACD/Index Name]
5690-03-9 [RN]
MFCD08705254
Splitomicin
1,2-Dihydro-3H-naphtho[2,1-b]pyran-?3-one
More...

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

569039 [DBID]
Bio2_000398 [DBID]
Bio2_000878 [DBID]
KBio2_000456 [DBID]
KBio2_003024 [DBID]
KBio2_005592 [DBID]
KBio3_000851 [DBID]
KBio3_000852 [DBID]
KBioGR_000456 [DBID]
KBioSS_000456 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A benzochromenone that is 2,3-dihydro-1<element>H</element>-benzo[<ital>f</ital>]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against Sir2 proteins. ChEBI CHEBI:75272
      A benzochromenone that is 2,3-dihydro-1H-benzo[f]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against ; Sir2 proteins. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75272
      A benzochromenone that is 2,3-dihydro-1H-benzo[f]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against Sir2 proteins. ChEBI CHEBI:75272

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB4091
      Deacetylases Tocris Bioscience 1542
      Enzymes Tocris Bioscience 1542
      Enzymes/Deacetylase/Histone deacetylase (HDAC)/Sirtuin/Sir2P Hello Bio HB4091
      Inhibitor of Sir2p (IC50 = 60 ?M), an NAD+-dependent Sir2 family deacetylase required for chromatin-dependent silencing in yeast. Tocris Bioscience 1542
      Inhibitor of Sir2p (IC50 = 60 muM), an NAD+-dependent Sir2 family deacetylase required for chromatin-dependent silencing in yeast. Tocris Bioscience 1542
      Potent, selective and cell permeable yeast NAD+-dependent histone deacetylase (HDAC) Sir2p inhibitor. Displays higher activity in vivo than in vitro. Sensitizes mammalian cells to a variety of DNA-damaging agents by abrogating Sir2p activity on p53. Acts by either altering or blocking access to the acetylated histone binding pocket. Shown to have diverse effects also in mammalian cells. Hello Bio HB4091
      Potent,selective, cell permeable yeast NAD+-dependent HDAC Sir2p inhibitor Hello Bio HB4091
      Sir2-like Family Deacetylases Tocris Bioscience 1542
      Sir2p inhibitor Tocris Bioscience 1542

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

Density: 1.3±0.1 g/cm3
Boiling Point: 383.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 161.2±18.4 °C
Index of Refraction: 1.656
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.85
ACD/KOC (pH 5.5): 972.62
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.85
ACD/KOC (pH 7.4): 972.62
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 157.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  660.6
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -3.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8820
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.5205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1936
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 6.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2152 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1656
      Log Koc:  3.219 

 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 = 0.950 (BCF = 8.915)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.1  hours   (11.21 days)
    Half-Life from Model Lake :       3053  hours   (127.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.785           7.5          1000       
   Water     30.2            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 426 hr

Click to predict properties on the Chemicalize site


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