ChemSpider 2D Image | Sakuranin | C22H24O10

Sakuranin

  • Molecular FormulaC22H24O10
  • Average mass448.420 Da
  • Monoisotopic mass448.136932 Da
  • ChemSpider ID66275
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-2-(4-Hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2S)-2-(4-Hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(S)-5-(β-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (2S)-
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (2S)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (S)-
Sakuranin [Wiki]
β-D-Glucopyranoside de (2S)-2-(4-hydroxyphényl)-7-méthoxy-4-oxo-3,4-dihydro-2H-chromén-5-yle [French] [ACD/IUPAC Name]
(2S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl β-D-glucopyranoside
(S)-5-β-D-glucopyranosyloxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one

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

AIDS031382 [DBID]
AIDS-031382 [DBID]
NSC 407308 [DBID]
NSC407308 [DBID]
  • Miscellaneous
    • Chemical Class:

      A flavanone glycoside that is sakuranetin attached to a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue at position 5 via a glycosidic linkage. ChEBI CHEBI:81054

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

Density: 1.5±0.1 g/cm3
Boiling Point: 780.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 273.7±26.4 °C
Index of Refraction: 1.653
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.75
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.57
Polar Surface Area: 155 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 297.5±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-020  (Modified Grain method)
    Subcooled liquid VP: 5.08E-017 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):  2707
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -23.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3400
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.4504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8169
 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):  6.77E-015 Pa (5.08E-017 mm Hg)
  Log Koa (Koawin est  ): 24.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E+008 
       Octanol/air (Koa) model:  5.43E+011 
   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 = 310.0196 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.841 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  85.19
      Log Koc:  1.930 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+022  hours   (1.906E+021 days)
    Half-Life from Model Lake : 4.991E+023  hours   (2.08E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.38e-008       0.828        1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr




                    

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