ChemSpider 2D Image | Mangostin | C24H26O6

Mangostin

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID4444969

More details:

Featured data source
The Merck Index Online

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

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
1,3,6-Trihydroxy-7-méthoxy-2,8-bis(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,3,6-Trihydroxy-7-méthoxy-2,8-bis(3-méthyl-2-butèn-1-yl)-9H-xanthén-9-one
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone
448-420-7 [EINECS]
6147-11-1 [RN]
9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01.11.6147 [DBID]
AIDS010791 [DBID]
AIDS-010791 [DBID]
AIDS180902 [DBID]
AIDS-180902 [DBID]
C10080 [DBID]
DivK1c_006670 [DBID]
KBio1_001614 [DBID]
KBio2_002206 [DBID]
KBio2_004774 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Yellow Crystalline Solid Indofine [M-002]

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl gro ups at positions 2 and 8. Isolated from the stems of <ital>Cratoxylum cochinchinense</ital>, it exhibits antioxidant, antimicrobial and antitumour activities. ChEBI CHEBI:67547
      A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl gro; ups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67547
      A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. ChEBI CHEBI:67547

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 220.3±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 3984.89
ACD/KOC (pH 5.5): 12971.98
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 600.51
ACD/KOC (pH 7.4): 1954.83
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 324.4±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-015  (Modified Grain method)
    Subcooled liquid VP: 2.6E-012 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):  0.0002026
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2796
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.3696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0630
 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):  3.47E-010 Pa (2.6E-012 mm Hg)
  Log Koa (Koawin est  ): 21.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+003 
       Octanol/air (Koa) model:  1.5E+009 
   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 = 377.4616 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.402 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.804E+006
      Log Koc:  6.256 

 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 = 2.997 (BCF = 993.5)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.786E+012  hours   (2.411E+011 days)
    Half-Life from Model Lake : 6.312E+013  hours   (2.63E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000231        0.218        1000       
   Water     1.2             1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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