ChemSpider 2D Image | erylatissin A | C21H20O5

erylatissin A

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID9914342

More details:

Featured data source
Natural Product Updates

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]- [ACD/Index Name]
7-Hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-[3-hydroxy-4-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
erylatissin A
7,3'-dihydroxy-4'-methoxy-5'-(γ,γ-dimethylallyl)isoflavone
7-hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
  • Miscellaneous

    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isol ated from the stem wood of <ital>Erythrina latissima</ital>, it exhibits antimicrobial and radical scavenging activities. ChEBI CHEBI:65863
      A member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isol ated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65863

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction: 1.629
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 516.22
ACD/KOC (pH 5.5): 3014.48
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 141.00
ACD/KOC (pH 7.4): 823.38
Polar Surface Area: 76 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 275.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  2.099
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1191 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 :   8.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -14.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1367
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0230
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 19.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  3.92E+006 
   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 = 319.6306 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.094 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 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    :  4.823E+004
      Log Koc:  4.683 

 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 = 2.099 (BCF = 125.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+013  hours   (5.564E+011 days)
    Half-Life from Model Lake : 1.457E+014  hours   (6.07E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       2.59e-006       0.313        1000       
   Water     9.29            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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