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ChemSpider 2D Image | Apigenin | C15H10O5

Apigenin

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444100

More details:

Featured data source
The Merck Index Online

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

208-292-3 [EINECS]
262620 [Beilstein]
4',5,7-Trihydroxyflavone
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
520-36-5 [RN]
7V515PI7F6
More...

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

LK9276000 [DBID]
LY 080400 [DBID]
10798_FLUKA [DBID]
A3145_SIGMA [DBID]
ACon1_002450 [DBID]
AIDS001401 [DBID]
AIDS-001401 [DBID]
Bio1_000376 [DBID]
Bio1_000865 [DBID]
Bio1_001354 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Yellow crystals Indofine [021102S] , [A-002]

    • Toxicity:

      Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound Toxin, Toxin-Target Database T3D4888

    • Safety:

      26-37 Alfa Aesar L15041
      36/37/38 Alfa Aesar L15041
      H315-H319-H335 Alfa Aesar L15041
      IRRITANT Alfa Aesar L15041
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15041
      Warning Alfa Aesar L15041

    • Target Organs:

      CYP inhibitor TargetMol T2175

    • Chemical Class:

      A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18388, CHEBI:18388

    • Compound Source:

      Chiococca brachiata (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI, ChEMBL, Natural Product Updates and The Merck index Online]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI, ChEMBL, Natural Product Updates and The Merck index Online]

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0117
      Broad Spectrum Protein Kinase Inhibitors Tocris Bioscience 1227
      CYP2C9 TargetMol T2175
      Enzymes Tocris Bioscience 1227
      Enzymes/Kinase/PKC Hello Bio HB0117
      Kinases Tocris Bioscience 1227
      Metabolism TargetMol T2175
      PKC inhibitor Hello Bio HB0117
      Protein kinase C (PKC) inhibitor that competes with ATP (IC<sub>50</sub> = 30 &micro;M for protein kinase CK2). Promotes cell cycle arrest and apoptosis. Displays antioxidant, anticarcinogenic and anti-inflammatory properties. A naturally occurring plant flavone. Hello Bio HB0117
      Protein kinase inhibitor Tocris Bioscience 1227
      Protein kinase inhibitor. Suppresses tumor-promoting effects of TPA and exhibits antiproliferative activity in human breast cancer cells (IC50 values are 59.44 and 31.15 ?M at 24 and 72 hrs respective ly). Activates both the intrinsic and extrinsic apoptotic pathways and displays anti-inflammatory, hypotensive, antispasmodic and antioxidant properties in vivo. Tocris Bioscience 1227
      Protein kinase inhibitor. Suppresses tumor-promoting effects of TPA and exhibits antiproliferative activity in human breast cancer cells (IC50 values are 59.44 and 31.15 ?M at 24 and 72 hrs respectively). Activates both the intrinsic and extrinsic apoptotic pathways and displays anti-inflammatory, hypotensive, antispasmodic and antioxidant properties in vivo. Tocris Bioscience 1227
      Protein kinase inhibitor. Suppresses tumor-promoting effects of TPA and exhibits antiproliferative activity in human breast cancer cells (IC50 values are 59.44 and 31.15 muM at 24 and 72 hrs respectively). Activates both the intrinsic and extrinsic apoptotic pathways and displays anti-inflammatory, hypotensive, antispasmodic and antioxidant properties in vivo. Tocris Bioscience 1227
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 217.1±23.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.66
ACD/KOC (pH 5.5): 449.97
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 32.99
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.84
    Log Kow (Exper. database match) =  3.02
       Exper. Ref:  Perrissoud,D & Testa,B (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    MP  (exp database):  347.5 deg C
    Subcooled liquid VP: 6.35E-009 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):  182.5
       log Kow used: 3.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.01 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 :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (exp database)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8350 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6399
      Log Koc:  3.806 

 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 = 0.785 (BCF = 6.101)
       log Kow used: 3.02 (expkow database)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+013  hours   (7.833E+011 days)
    Half-Life from Model Lake : 2.051E+014  hours   (8.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       5.4e-006        0.781        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


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