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ChemSpider 2D Image | ARTOCARPIN | C26H28O6

ARTOCARPIN

  • Molecular FormulaC26H28O6
  • Average mass436.497 Da
  • Monoisotopic mass436.188599 Da
  • ChemSpider ID4572407
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-chromen-4-one
2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methyl-1-buten-1-yl]-3-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methyl-1-buten-1-yl]-3-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-5-hydroxy-7-méthoxy-6-[(1E)-3-méthyl-1-butén-1-yl]-3-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methyl-1-buten-1-yl]-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
ARTOCARPIN
2-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-((E)-3-methyl-but-1-enyl)-3-(3-methyl-but-2-enyl)-chromen-4-one
2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI
2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)chromen-4-one
More...

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

AIDS010641 [DBID]
AIDS-010641 [DBID]
NSC241010 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1<stereo>E</stereo>)-3-methylbut-1-enyl group at position 6. Isolated from <ital>Artocarpus heterophyllus</ital> and <ital>Artocarpus integrifolia</ital>, it exhibits antineoplastic activity. ChEBI CHEBI:65439
      A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl; group at posit ion 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65439

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 225.8±25.0 °C
Index of Refraction: 1.628
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12180.52
ACD/KOC (pH 5.5): 27764.91
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 868.15
ACD/KOC (pH 7.4): 1978.90
Polar Surface Area: 96 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 351.4±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 6.02E-013 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):  0.002704
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -15.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1578
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1666
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0976
 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):  8.03E-011 Pa (6.02E-013 mm Hg)
  Log Koa (Koawin est  ): 22.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+004 
       Octanol/air (Koa) model:  8.75E+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 = 386.5302 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 394.1302 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.924 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.540 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   118.074989 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   124.899994 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.976 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.212 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.368E+006
      Log Koc:  6.136 

 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 = 3.283 (BCF = 1918)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+013  hours   (2.349E+012 days)
    Half-Life from Model Lake : 6.149E+014  hours   (2.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000178        0.172        1000       
   Water     1.67            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 3.98e+003 hr




                    

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