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Search term: 10270537 (Found by CSID)
ChemSpider 2D Image | Eruberin A | C24H28O9

Eruberin A

  • Molecular FormulaC24H28O9
  • Average mass460.474 Da
  • Monoisotopic mass460.173340 Da
  • ChemSpider ID10270537

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-5,10,11-triol [German] [ACD/IUPAC Name]
(2R,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromene-5,10,11-triol [ACD/IUPAC Name]
(2R,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxyméthyl)-2-(4-méthoxyphényl)-4,6-diméthyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxépino[5,6,7-de]chromène-5,10,11-triol [French] [ACD/IUPAC Name]
2H,9H-Dipyrano[2,3-b:4',3',2'-ef][1,4]benzodioxepin-5,10,11-triol, 1,7a,10,11,11a,12a-hexahydro-9-(hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-, (2R,7aS,9R,10S,11S,11aR,12aS)- [ACD/Index Name]
Eruberin A
1,2-O-[3,4-dihydro-7-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2H-1-benzopyran-5,4-diyl]-β-D-glucopyranose
90146-68-2 [RN]
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2R,4S)-2-(4-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-4,5,7-triol across the 1- and 2-positions of beta-D-glucopyranose. It is a natural product extracted from the fern plant, Pronephrium penangianum and exerts antiproliferative and antifibrotic activity. ChEBI CHEBI:140078

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

Density: 1.4±0.1 g/cm3
Boiling Point: 693.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.9±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.12
ACD/KOC (pH 5.5): 668.68
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.87
ACD/KOC (pH 7.4): 665.91
Polar Surface Area: 127 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 333.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-019  (Modified Grain method)
    Subcooled liquid VP: 2.73E-016 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):  264.8
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3324e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.519E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -15.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0943
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3560
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0715
 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):  3.64E-014 Pa (2.73E-016 mm Hg)
  Log Koa (Koawin est  ): 16.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+007 
       Octanol/air (Koa) model:  1.49E+004 
   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 = 634.0043 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.147 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1580.637451 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.044 Min
   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    :  10
      Log Koc:  1.000 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+014  hours   (2.053E+013 days)
    Half-Life from Model Lake : 5.375E+015  hours   (2.24E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00129         0.0167       1000       
   Water     49.8            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 622 hr

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