ChemSpider 2D Image | Galangin | C15H10O5

Galangin

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444935

More details:

Featured data source
The Merck Index Online

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

142FWE6ECS
208-960-4 [EINECS]
272179 [Beilstein]
3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3,5,7-trihydroxyflavone
3,5,7-Trihydroxy-Flavone
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- [ACD/Index Name]
More...

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

282200_ALDRICH [DBID]
AIDS003058 [DBID]
AIDS-003058 [DBID]
BRN 0272179 [DBID]
C10044 [DBID]
CCRIS 4693 [DBID]
NCGC00017220-01 [DBID]
NSC 407229 [DBID]
NSC407229 [DBID]
TNP00099 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Pale yellow powder Indofine [020067] , [021114S]

    • Safety:

      26-37 Alfa Aesar L14223
      36/37/38 Alfa Aesar L14223
      H315-H319-H335 Alfa Aesar L14223
      IRRITANT Alfa Aesar L14223
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L14223
      Warning Alfa Aesar L14223

    • Chemical Class:

      A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5262, CHEBI:5262

    • Bio Activity:

      Galangin is an agonist/antagonist of the arylhydrocarbon receptor, and also shows inhibition of CYP1A1 activity.;IC50 value:;Target:;In vitro: Galangin inhibits the catabolic breakdown of DMBA, as measured by thin-layer chromatography, in a dose-dependent manner. Galangin also inhibits the formation of DMBA-DNA adducts, and prevents DMBA-induced inhibition of cell growth. Galangin causes a potent, dose-dependent inhibition of CYP1A1 activity, as measured by ethoxyresorufin-O-deethylase activity, in intact cells and in microsomes isolated from DMBA-treated cells. Analysis of the inhibition kinetics by double-reciprocal plot demonstrates that galangin inhibits CYP1A1 activity in a noncompetitive manner. Galangin causes an increase in the level of CYP1A1 mRNA, indicating that it may be an agonist of the aryl hydrocarbon receptor, but it inhibits the induction of CYP1A1 mRNA by DMBA or by 2,3,5,7-tetrachlorodibenzo-p-dioxin (TCDD). Galangin also inhibits the DMBA- or TCDD-induced trans MedChem Express HY-N0382
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 518.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 202.0±23.6 °C
Index of Refraction: 1.748
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 80.00
ACD/KOC (pH 5.5): 764.19
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 41.78
Polar Surface Area: 87 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 84.9±3.0 dyne/cm
Molar Volume: 171.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-012  (Modified Grain method)
    MP  (exp database):  214.5 deg C
    Subcooled liquid VP: 7.32E-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):  571.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.18 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 :   6.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.365E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2761
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5683
   Biowin6 (MITI Non-Linear Model):   0.4261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4666
 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):  9.76E-008 Pa (7.32E-010 mm Hg)
  Log Koa (Koawin est  ): 13.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9200 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.7
      Log Koc:  2.305 

 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 = 0.338 (BCF = 2.179)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+009  hours   (6.585E+007 days)
    Half-Life from Model Lake : 1.724E+010  hours   (7.184E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0186          0.762        1000       
   Water     21              360          1000       
   Soil      78.8            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 647 hr

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