ChemSpider 2D Image | Cyclomulberrin | C25H24O6

Cyclomulberrin

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID9917576

More details:

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

19275-51-5 [RN]
3,8,10-Trihydroxy-11-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-on [German] [ACD/IUPAC Name]
3,8,10-Trihydroxy-11-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one [ACD/IUPAC Name]
3,8,10-Trihydroxy-11-(3-méthyl-2-butén-1-yl)-6-(2-méthyl-1-propén-1-yl)-6H,7H-chroméno[4,3-b]chromén-7-one [French] [ACD/IUPAC Name]
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-11-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
Cyclomulberrin
1,3,8-trihydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
3,8,10-Trihydroxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9CI
3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one
3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

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

  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A extended flavonoid that is 6<element>H</element>,7<element>H</element>-chromeno[4,3-<ital>b</ital>]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2 -en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of <ital>Morus</ital> species and has been reported to protect human neuronal cells derived from th e human neuroblastoma SH-SY5Y cell line. ChEBI CHEBI:132869
      A extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2; -en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from th; e human neuroblastoma SH-SY5Y cell line. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132869
      A extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups a t positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. ChEBI CHEBI:132869

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 228.2±25.0 °C
Index of Refraction: 1.681
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7171.20
ACD/KOC (pH 5.5): 19834.36
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 1970.91
ACD/KOC (pH 7.4): 5451.21
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 302.8±5.0 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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  0.009997
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061326 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 :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2201
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1130
 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):  1.07E-010 Pa (8.06E-013 mm Hg)
  Log Koa (Koawin est  ): 22.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+004 
       Octanol/air (Koa) model:  2.96E+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 = 426.0320 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.076 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   154.250000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.698 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    :  7.735E+005
      Log Koc:  5.888 

 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 = 3.815 (BCF = 6527)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.633E+013  hours   (2.764E+012 days)
    Half-Life from Model Lake : 7.236E+014  hours   (3.015E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       7.44e-005       0.138        1000       
   Water     1.33            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

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