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Search term: MF = 'C_{28}H_{32}O_{8}'
ChemSpider 2D Image | Drummondin D | C28H32O8

Drummondin D

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID19983165

More details:

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

2,5-Cyclohexadien-1-one, 2-acetyl-6-((8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-
2,5-Cyclohexadien-1-one, 2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2-Acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2-Acétyl-6-[(8-acétyl-5,7-dihydroxy-2,2-diméthyl-2H-chromén-6-yl)méthyl]-3,5-dihydroxy-4-méthyl-4-(3-méthyl-2-butén-1-yl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
Drummondin D
(+)-drummondin D
138169-52-5 [RN]
2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521287/
  • Miscellaneous

    • Chemical Class:

      A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of <ital>Hypericum drummondii</ital>. It has been found to exhibit antibacterial activity against Gram-posi tive bacteria <ital>Staphylococcus aureus</ital> and <ital>Bacillus subtilis</ital> and the acid fast bacterium <ital>Mycobacterium smegmatis</ital>. ChEBI CHEBI:65809
      A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-posi; tive bacter ia Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65809
      A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. ChEBI CHEBI:65809

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 242.5±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 787.98
ACD/KOC (pH 5.5): 1594.67
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 13.99
Polar Surface Area: 141 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 381.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-020  (Modified Grain method)
    Subcooled liquid VP: 3.6E-017 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):  0.374
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -23.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6673
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7949  (months      )
   Biowin4 (Primary Survey Model) :   3.0238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4379
 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):  4.8E-015 Pa (3.6E-017 mm Hg)
  Log Koa (Koawin est  ): 26.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+008 
       Octanol/air (Koa) model:  2.23E+014 
   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 = 212.2281 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.785000 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     36.848 Min
   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    :  1442
      Log Koc:  3.159 

 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 = 1.433 (BCF = 27.12)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.697E+021  hours   (2.791E+020 days)
    Half-Life from Model Lake : 7.306E+022  hours   (3.044E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       5.19e-008       0.407        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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