ChemSpider 2D Image | remangiflavanone A | C25H28O5

remangiflavanone A

  • Molecular FormulaC25H28O5
  • Average mass408.487 Da
  • Monoisotopic mass408.193665 Da
  • ChemSpider ID8939281

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(4-hydroxyphényl)-8-[(2R)-2-isopropényl-5-méthyl-5-hexén-1-yl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-, (2S)- [ACD/Index Name]
remangiflavanone A
(2S)-5,7,4'-trihydroxy-8-lavandulylflavanone
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-2,3-dihydro-4H-chromen-4-one
5,7,2',4'-tetrahydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone
5,7,4'-trihydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone
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  • Miscellaneous

    • Chemical Class:

      A trihydroxyflavanone that is (2<stereo>S</stereo>)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from <ital>Physena madagascariensis< /ital>, it exhibits antibacterial activity. ChEBI CHEBI:66297
      A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from <ital>Physena madagascariensis<; /ital>, it exhi bits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66297
      A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacter ial activity. ChEBI CHEBI:66297

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 213.7±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22799.30
ACD/KOC (pH 5.5): 45659.45
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 11694.78
ACD/KOC (pH 7.4): 23420.77
Polar Surface Area: 87 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 338.3±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-014  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  0.005492
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -13.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0716
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3886
 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):  1.17E-009 Pa (8.75E-012 mm Hg)
  Log Koa (Koawin est  ): 21.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+003 
       Octanol/air (Koa) model:  4.2E+008 
   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 = 357.1519 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.563 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  1.844E+006
      Log Koc:  6.266 

 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 = 3.496 (BCF = 3132)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.698E+012  hours   (1.541E+011 days)
    Half-Life from Model Lake : 4.034E+013  hours   (1.681E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000173        0.676        1000       
   Water     1.68            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 4.03e+003 hr

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