ChemSpider 2D Image | Glyasperin C | C21H24O5

Glyasperin C

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID421902

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzenediol, 4-[(3R)-3,4-dihydro-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl]- [ACD/Index Name]
142474-53-1 [RN]
4-[(3R)-7-Hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(3R)-7-Hydroxy-5-méthoxy-6-(3-méthyl-2-butén-1-yl)-3,4-dihydro-2H-chromén-3-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(3R)-7-Hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol
Glyasperin C
(R)-4-(7-Hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)chroman-3-yl)benzene-1,3-diol
1,3-Benzenediol,4-[(3R)-3,4-dihydro-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl]-
4-((R)-7-Hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-benzene-1,3-diol
More...

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

AIDS096014 [DBID]
AIDS-096014 [DBID]
  • Miscellaneous

    • Chemical Class:

      A methoxyisoflavan that is (<stereo>R</stereo>)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from <ital>Glycyrrhiza uralensis</ital>. ChEBI CHEBI:69089
      A methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated ; from Glycyrrhiz a uralensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69089
      A methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. ChEBI CHEBI:69089

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 747.15
ACD/KOC (pH 5.5): 3966.13
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.63
ACD/KOC (pH 7.4): 3920.92
Polar Surface Area: 79 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 286.5±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 2.99E-010 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):  0.3368
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -15.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3531
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.4012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2954
 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):  3.99E-008 Pa (2.99E-010 mm Hg)
  Log Koa (Koawin est  ): 21.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.3 
       Octanol/air (Koa) model:  6.5E+008 
   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 = 305.8639 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.178 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  8.532E+005
      Log Koc:  5.931 

 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 = 3.633 (BCF = 4296)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.805E+014  hours   (1.169E+013 days)
    Half-Life from Model Lake :  3.06E+015  hours   (1.275E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       5.01e-008       0.363        1000       
   Water     3.54            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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