ChemSpider 2D Image | ZO1648L551 | C19H27O9P

ZO1648L551

  • Molecular FormulaC19H27O9P
  • Average mass430.386 Da
  • Monoisotopic mass430.139282 Da
  • ChemSpider ID5289970

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(+)-fostriecin
(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridecatetraen-4-yl dihydrogen phosphate [ACD/IUPAC Name]
(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridecatetraen-4-yldihydrogenphosphat [German] [ACD/IUPAC Name]
2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraen-1-yl]-, (6R)- [ACD/Index Name]
87810-56-8 [RN]
Dihydrogénophosphate de (1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-méthyl-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridécatétraén-4-yle [French] [ACD/IUPAC Name]
ZO1648L551
(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]trideca-1,7,9,11-tetraen-4-yl dihydrogen phosphate
(6R)-5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraenyl]-2H-pyran-2-one
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5904 [DBID]
AIDS031279 [DBID]
AIDS-031279 [DBID]
CI 920 [DBID]
CI-920 [DBID]
PD 110161 [DBID]
  • Miscellaneous

    • Chemical Class:

      A structurally unique, naturally-occurring phosphate monoester isolated from the soil bacterium Streptomyces pulveraceus. It inhibits DNA topoisomerase II as well as several protein phosphatase includ ing PP2A and PPA4, and exhibits potent antitumor activity against several cancer cell lines. ChEBI CHEBI:167004

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.9±6.0 kJ/mol
Flash Point: 400.1±35.7 °C
Index of Refraction: 1.624
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 304.4±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  1564
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2523e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.459E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -19.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2359
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 19.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.66E+006 
   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 = 441.4223 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 455.4823 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.446 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.908 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.539999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.677500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   218.864 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   190.174 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.32E+006
      Log Koc:  6.120 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+017  hours   (2.343E+016 days)
    Half-Life from Model Lake : 6.135E+018  hours   (2.556E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.96e-010       0.502        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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