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ChemSpider 2D Image | Luteolin | C15H10O6

Luteolin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4444102

More details:



Featured data source



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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
207-741-0 [EINECS]
3' 4' 5 7-tetrahydroxyflavone
3',4',5,7-Tetrahydroxyflavone
491-70-3 [RN]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- [ACD/Index Name]
Cyanidenon 1470
Daphneflavonol
More...

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

62696_FLUKA [DBID]
AIDS001406 [DBID]
AIDS-001406 [DBID]
BRN 0292084 [DBID]
C.I. 75590 [DBID]
C01514 [DBID]
CCRIS 3790 [DBID]
CHEBI:15864 [DBID]
L9283_SIGMA [DBID]
NCGC00016467-01 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light yellow needles Indofine [021125S] , [L-101]
    • Safety:

      26-37 Alfa Aesar L14186
      315 319 335 LKT Labs [L8377]
      36/37/38 Alfa Aesar L14186
      36/37/38 LKT Labs [L8377]
      GHS07 Biosynth Q-100551
      H315; H319; H335 Biosynth Q-100551
      H315-H319-H335 Alfa Aesar L14186
      IRRITANT Alfa Aesar L14186
      IRRITANT Matrix Scientific 076178
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100551
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L14186
      Warning Alfa Aesar L14186
      Warning Biosynth Q-100551
      Xi LKT Labs [L8377]
    • Target Organs:

      TNF-alpha inhibitor, IL inhibitor; NF-??B inhibitor TargetMol T1027
    • Chemical Class:

      A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, a n inflammatory agent and an immune system modulator as well as being active against several cancers. ChEBI CHEBI:15864, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15864
    • Compound Source:

      Dipteryx lacunifera (Fabaceae) Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI, ChEMBL and Natural Product Updates]
      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI, ChEMBL and Natural Product Updates]
      Occurs in many plants in Leguminosae, Resedaceae, Euphorbiaceae, Umbelliferae, Scrophulariaceae, Fabaceae, Asteraceae, Cistaceae, Passifloraceae, Yerbenaceae and Hepaticae. First Zerenex Molecular [ZBioX-0476]
    • Bio Activity:

      Anti-inflammatory, antioxidant and free radical scavenger Tocris Bioscience 2874
      Anti-inflammatory, antioxidant and free radical scavenger. Inhibits LPS-induced TNF-?, IL-6 and inducible nitric oxide production and blocks NF-?B and AP-1 activation. Also inhibits TNF-? -induced COX -2 expression. Antiproliferative and chemopreventative; inhibits proliferation of Lewis lung carcinoma cells in vivo. Tocris Bioscience 2874
      Anti-inflammatory, antioxidant and free radical scavenger. Inhibits LPS-induced TNF-?, IL-6 and inducible nitric oxide production and blocks NF-?B and AP-1 activation. Also inhibits TNF-? -induced COX-2 expression. Antiproliferative and chemopreventative; inhibits proliferation of Lewis lung carcinoma cells in vivo. Tocris Bioscience 2874
      Anti-inflammatory, antioxidant and free radical scavenger. Inhibits LPS-induced TNF-alpha, IL-6 and inducible nitric oxide production and blocks NF-kappaB and AP-1 activation. Also inhibits TNF-alpha -induced COX-2 expression. Antiproliferative and chemopreventative; inhibits proliferation of Lewis lung carcinoma cells in vivo. Tocris Bioscience 2874
      Antiinflammatory; Zerenex Molecular [ZBioX-0476]
      Antioxidants Tocris Bioscience 2874
      Immunology/Inflammation TargetMol T1027
      Luteolin is a falconoid compound, which exhibits anticancer properties. MedChem Express
      Luteolin is a falconoid compound, which exhibits anticancer properties.; IC50 value:; Target: A natural for anticancer.; In vitro: Luteolin exerted an anticancer effect against NCI-H460 cells through Sirt1-mediated apoptosis and the inhibition of cell migration [1]. MedChem Express HY-N0162
      Other Pharmacology Tocris Bioscience 2874
      Others MedChem Express HY-N0162
      TNF-??, IL-6, NF-??B, AP-1 TargetMol T1027
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 239.5±25.0 °C
Index of Refraction: 1.768
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 31.35
ACD/KOC (pH 5.5): 393.57
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 26.70
Polar Surface Area: 107 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 173.0±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) =  2.36
    Log Kow (Exper. database match) =  2.53
       Exper. Ref:  Perrissoud,D & Testa,B (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-013  (Modified Grain method)
    MP  (exp database):  329.5 dec deg C
    Subcooled liquid VP: 6.13E-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):  387.5
       log Kow used: 2.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (exp database)
  Log Kaw used:  -18.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.2692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3944
 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):  8.17E-008 Pa (6.13E-010 mm Hg)
  Log Koa (Koawin est  ): 21.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.7 
       Octanol/air (Koa) model:  3.82E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.9750 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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    :  1.058E+004
      Log Koc:  4.024 

 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 = 0.408 (BCF = 2.559)
       log Kow used: 2.53 (expkow database)

 Volatilization from Water:
    Henry LC:  5.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+017  hours   (7.744E+015 days)
    Half-Life from Model Lake : 2.027E+018  hours   (8.448E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       2.54e-009       0.78         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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