ChemSpider 2D Image | Cyclomorusin | C25H22O6

Cyclomorusin

  • Molecular FormulaC25H22O6
  • Average mass418.439 Da
  • Monoisotopic mass418.141632 Da
  • ChemSpider ID4587697

More details:

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

3H,7H,8H-[1]Benzopyrano[4,3-b]pyrano[2,3-h][1]benzopyran-7-one, 6,11-dihydroxy-3,3-dimethyl-8-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propen-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-on [German] [ACD/IUPAC Name]
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propen-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one [ACD/IUPAC Name]
6,11-Dihydroxy-3,3-diméthyl-8-(2-méthyl-1-propén-1-yl)-3H,7H,8H-chroméno[4,3-b]pyrano[2,3-h]chromén-7-one [French] [ACD/IUPAC Name]
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one
62596-34-3 [RN]
Cyclomorusin
Cyclomorusin A
[62596-34-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS095980 [DBID]
AIDS-095980 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC<smallsub>50</smallsub> = 16.2 - 36.6 <greek>mu</greek>M), and a strong inhibitor of platel et-activating factor (PAF; 1-<element>O</element>-alkyl-2-acetyl-<ital>sn</ital>-glycero-3-phosphocholine) induced platelet aggregation. ChEBI CHEBI:132868
      An extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platel; et-activating factor (PAF; 1-O-alk yl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132868
      An extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl -2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. ChEBI CHEBI:132868

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

Density: 1.4±0.1 g/cm3
Boiling Point: 659.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 230.4±25.0 °C
Index of Refraction: 1.697
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17909.39
ACD/KOC (pH 5.5): 38154.59
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 4720.78
ACD/KOC (pH 7.4): 10057.27
Polar Surface Area: 85 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 293.3±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.01554
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08774 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9986
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4323
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0757
 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):  4.97E-010 Pa (3.73E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.1380 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.490 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   113.349998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.559 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    :  7.502E+005
      Log Koc:  5.875 

 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 = 3.653 (BCF = 4501)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.331E+009  hours   (9.714E+007 days)
    Half-Life from Model Lake : 2.543E+010  hours   (1.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00188         0.177        1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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