ChemSpider 2D Image | Myricetin | C15H10O8

Myricetin

  • Molecular FormulaC15H10O8
  • Average mass318.235 Da
  • Monoisotopic mass318.037567 Da
  • ChemSpider ID4444991

More details:

Featured data source
The Merck Index Online

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

2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE
208-463-2 [EINECS]
3 3' 4' 5 5' 7-hexahydroxyflavone
3,3',4',5,5',7-hexahydroxyflavone
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
332331 [Beilstein]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
529-44-2 [RN]
More...

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

70050_FLUKA [DBID]
AIDS001411 [DBID]
AIDS-001411 [DBID]
BRN 0332331 [DBID]
C10107 [DBID]
CCRIS 5838 [DBID]
DivK1c_006627 [DBID]
EU-0100740 [DBID]
KBio1_001571 [DBID]
KBio2_001981 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      360 °C TCI M2131
      350 °C (Decomposes) Indofine [C-101] , [C-101] , [021127S] , [021127S]
      351 °C Indofine [C-101] , [C-101] , [021127S] , [021127S]
      357-360 °C (Decomposes) FooDB FDB012724

    • Experimental Solubility:

      Soluble in ethanol (1mg/ml) or DMSO (5mg/ml) Hello Bio HB0434
      Soluble to 100 mM in DMSO and to 50 mM in ethanol Tocris Bioscience 6189
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Greenish powder Indofine [021127S] , [C-101]

    • Target Organs:

      ROS inhibitor TargetMol T0579

    • Chemical Class:

      A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of <ital>Myrica rubra</ital> and other plants. ChEBI CHEBI:18152
      A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18152, CHEBI:18152

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]
      Pterogyne nitens (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]

    • Bio Activity:

      Antioxidant TargetMol T0579
      Antioxidant flavonoid Hello Bio HB0434
      Antioxidant flavonoid. Potentiates the cytotoxicity of natural killer cells. Shows a calcium channel/CaMK-II dependent modulation of GABA<sub>A</sub> receptor activity. Shows protective effects against diabetic nephrotoxicity, increases insulin signalling molecules and normalises carbohydrate metabolism products. Hello Bio HB0434
      Biochemicals & small molecules Hello Bio HB0434
      Enzymes Tocris Bioscience 6189
      Immunology/Inflammation TargetMol T0579
      Ion channels/Ligand-gated ion channel/GABA<sub>A</sub> Hello Bio HB0434
      Irreversible TrxR inhibitor Tocris Bioscience 6189
      Irreversible TrxR inhibitor (IC50 = 0.62 muM). Exhibits concentration-, time- and NADH-dependent TrxR inhibition. Results in the oxidation of Trx and reduced TrxR activity in vitro in addition to the accumulation of cells in sub-G1 phase. Reduces neoplastic transformation and induces cell death in cancer cell lines. Chemotherapeutic. Tocris Bioscience 6189
      Reductases Tocris Bioscience 6189
      TrxR Tocris Bioscience 6189
  • Gas Chromatography

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

Density: 1.9±0.1 g/cm3
Boiling Point: 747.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 285.9±26.4 °C
Index of Refraction: 1.864
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 157.81
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.63
Polar Surface Area: 148 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 133.0±3.0 dyne/cm
Molar Volume: 166.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-017  (Modified Grain method)
    MP  (exp database):  357 deg C
    Subcooled liquid VP: 4.35E-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):  2234
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -22.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4726
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5935
   Biowin6 (MITI Non-Linear Model):   0.3592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7769
 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):  5.8E-011 Pa (4.35E-013 mm Hg)
  Log Koa (Koawin est  ): 23.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+004 
       Octanol/air (Koa) model:  2.3E+011 
   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 = 239.3400 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  893
      Log Koc:  2.951 

 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 = -0.446 (BCF = 0.3578)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+021  hours   (6.344E+019 days)
    Half-Life from Model Lake : 1.661E+022  hours   (6.921E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.08e-009       0.761        1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 644 hr

Click to predict properties on the Chemicalize site


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