ChemSpider 2D Image | Ellagic acid | C14H6O8

Ellagic acid

  • Molecular FormulaC14H6O8
  • Average mass302.193 Da
  • Monoisotopic mass302.006256 Da
  • ChemSpider ID4445149

More details:



Featured data source



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

[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- [ACD/Index Name]
19YRN3ZS9P
2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromen-5,10-dion [German] [ACD/IUPAC Name]
2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione [ACD/IUPAC Name]
2,3,7,8-Tétrahydroxychroméno[5,4,3-cde]chromène-5,10-dione [French] [ACD/IUPAC Name]
207-508-3 [EINECS]
2667
4,4',5,5',6,6'-Hexahydrodiphenic Acid 2,6,2',6'-Dilactone
476-66-4 [RN]
5-19-07-00108 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002688 [DBID]
AIDS-002688 [DBID]
BRN 0047549 [DBID]
C.I. 55005 [DBID]
C.I. 75270 [DBID]
C10788 [DBID]
CCRIS 5836 [DBID]
CCRIS 774 [DBID]
CHEBI:4775 [DBID]
E2250_SIGMA [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      cream to light yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
      tan to gray Indofine [E-001]
    • Stability:

      Stable. Combustible. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A15722
      36/37/38 Alfa Aesar A15722
      GHS07 Biosynth W-202834
      H315 H319 H335 LKT Labs [E4444]
      H315; H319; H335 Biosynth W-202834
      Irritant/Light Sensitive/Store under Argon SynQuest 2H25-1-1K
      P261; P305+P351+P338 Biosynth W-202834
      R36/37/38 LKT Labs [E4444]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-202834
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A15722
      Xi LKT Labs [E4444]
    • Target Organs:

      Casein Kinase inhibitor;Carbonic anhydrase inhibitor;PKA inhibitor;PKC inhibitor;SMO inhibitor TargetMol T0465
    • Chemical Class:

      An organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resul ting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. ChEBI CHEBI:4775
      aromatic Microsource [01502245]
    • Drug Status:

      INN Microsource [01502245]
    • Compound Source:

      widely distributed in higher plants Microsource [01502245]
    • Bio Activity:

      Casein Kinase 2 Tocris Bioscience 3058
      Cell Cycle/DNA Damage MedChem Express HY-B0183
      Cell Cycle/DNA Damage; MedChem Express HY-B0183
      CK2 MedChem Express HY-B0183
      Ellagic Acid is a cell permeable and strong casein kinase 2 (CK2) inhibitor (Ki = 20 nM) which acts as a potent antioxidant and anti-mutagenic. MedChem Express
      Ellagic Acid is a cell permeable and strong casein kinase 2 (CK2) inhibitor (Ki = 20 nM) which acts as a potent antioxidant and anti-mutagenic.; Target: CK2; Ellagic acid is a natural phenol antioxidant found in numerous fruits and vegetables. MedChem Express HY-B0183
      Ellagic Acid is a cell permeable and strong casein kinase 2 (CK2) inhibitor (Ki = 20 nM) which acts as a potent antioxidant and anti-mutagenic.;Target: CK2Ellagic acid is a natural phenol antioxidant found in numerous fruits and vegetables. The antiproliferative and antioxidant properties of ellagic acid have spurred preliminary research into the potential health benefits of ellagic acid consumption. Ellagic acid is the dilactone of hexahydroxydiphenic acid. Plants produce ellagic acid from hydrolysis of tannins such as ellagitannin and geraniin.Ellagic acid has antiproliferative and antioxidant properties in a number of in vitro and small-animal models. The antiproliferative properties of ellagic acid may be due to its ability to directly inhibit the DNA binding of certain carcinogens, including nitrosamines and polycyclic aromatic hydrocarbons. As with other polyphenol antioxidants, ellagic acid has a chemoprotective effect in cellular models by reducing oxidative stress. MedChem Express HY-B0183
      Enzyme; Metabolism; Cell Cycle/Checkpoint TargetMol T0465
      Enzymes Tocris Bioscience 3058
      Kinases Tocris Bioscience 3058
      Selective inhibitor of CK2. Also inhibits glutathione S-transferase Tocris Bioscience 3058
      Selective, ATP-competitive inhibitor of casein kinase 2 (CK2) (IC50 values are 40, 2900, 3500, 4300 and 9400 nM for CK2, Lyn, PKA, Syk and FGR respectively). Exhibits antioxidant, antitumor and antic arcinogenic activity and also inhibits glutathione S-transferase. Tocris Bioscience 3058
      Selective, ATP-competitive inhibitor of casein kinase 2 (CK2) (IC50 values are 40, 2900, 3500, 4300 and 9400 nM for CK2, Lyn, PKA, Syk and FGR respectively). Exhibits antioxidant, antitumor and anticarcinogenic activity and also inhibits glutathione S-transferase. Tocris Bioscience 3058
      Selective, ATP-competitive inhibitor of casein kinase 2 (CK2) (IC50 values are 40, 2900, 3500, 4300 and 9400 nM for CK2, Lyn, PKA, Syk and FGR respectively). Exhibits antioxidant, antitumor and anticarcinogenic activity and also inhibits glutathione S-transferase. Tocris Bioscience 3058
      SYK, Casein kinase II;CA;PKA;PKC;SMO TargetMol T0465
  • Gas Chromatography

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

Density: 2.1±0.1 g/cm3
Boiling Point: 796.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 310.1±26.4 °C
Index of Refraction: 1.895
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 32.22
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 140.4±3.0 dyne/cm
Molar Volume: 146.2±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) =  -2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-015  (Modified Grain method)
    Subcooled liquid VP: 9.41E-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):  1.964e+005
       log Kow used: -2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.689E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.05  (KowWin est)
  Log Kaw used:  -21.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4153
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0373  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0284  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7739
   Biowin6 (MITI Non-Linear Model):   0.7084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3118
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25E-010 Pa (9.41E-013 mm Hg)
  Log Koa (Koawin est  ): 19.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  9.44E+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 =  14.8105 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3418
      Log Koc:  3.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+020  hours   (7.479E+018 days)
    Half-Life from Model Lake : 1.958E+021  hours   (8.159E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.21e-010       17.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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