ChemSpider 2D Image | KA46RNI6HN | C15H10O5

KA46RNI6HN

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID3107

More details:



Featured data source



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

1,3,8-Trihydroxy-6-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,3,8-Trihydroxy-6-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
208-258-8 [EINECS]
518-82-1 [RN]
6-Methyl-1,3,8-trihydroxy-9,10-anthracenedione
9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- [ACD/Index Name]
Emodin [Trade name]
frangula emodin
More...

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

45170_FLUKA [DBID]
AI3-38286 [DBID]
AIDS001392 [DBID]
AIDS-001392 [DBID]
BRN 1888141 [DBID]
C.I. 75440 [DBID]
C10343 [DBID]
CCRIS 3528 [DBID]
CHEBI:4782 [DBID]
DivK1c_006428 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-100581
      H315; H319; H335 Biosynth Q-100581
      H319, H335, H315 LKT Labs [E5057]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100581
      R36/37/38 LKT Labs [E5057]
      Warning Biosynth Q-100581
      Xi Abblis Chemicals AB1010271
      Xi LKT Labs [E5057]
    • Target Organs:

      Dehydrogenase inhibitor TargetMol T2869
    • Chemical Class:

      A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numero us plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. ChEBI CHEBI:42223
      quinone Microsource [01500898]
    • Drug Status:

      experimental Microsource [01500898]
    • Compound Source:

      Cascara, Rheum and Rhammnus species Microsource [01500898]
      Present in Cascara sagrada, in aloes and in other plant material. Isol. from Penicillium spp., Aspergillus spp. and from Anixiella micropetrusa Zerenex Molecular [ZBioX-0232]
    • Bio Activity:

      Antimicrobial; Zerenex Molecular [ZBioX-0232]
      Dehydrogenase TargetMol T2869
      Emodin is a naturally occurring anthraquinone present in the roots and barks of numerous plants; exerts antiproliferative effects in cancer cells that are regulated by different signaling pathways. MedChem Express
      Emodin is a naturally occurring anthraquinone present in the roots and barks of numerous plants; exerts antiproliferative effects in cancer cells that are regulated by different signaling pathways.; IC50 Value: observed at 72 hr were as follows: 66.9 uM, Hep3B cells; 74.36 uM, HepG2 cells; and 101.5 uM, Huh7 cells [1].; Target:NF-kB signaling; in vitro: At 6h after emodin treatment, the levels of GDF15, CYP1A1, CYP1B1, and CYR61 were upregulated [1]. MedChem Express HY-14393
      Emodin is a naturally occurring anthraquinone present in the roots and barks of numerous plants; exerts antiproliferative effects in cancer cells that are regulated by different signaling pathways.;IC50 Value: observed at 72 hr were as follows: 66.9 uM, Hep3B cells; 74.36 uM, HepG2 cells; and 101.5 uM, Huh7 cells [1].;Target:NF-kB signaling;In vitro: At 6h after emodin treatment, the levels of GDF15, CYP1A1, CYP1B1, and CYR61 were upregulated [1]. Emodin increased the resting tension of gallbladder smooth muscle strips and inhibited voltage-dependent K(+) current in a dose-dependent manner. When 10 microM emodin was applied to gallbladder smooth muscle cells for 3-6 min., the amplitude of voltage-dependent K(+) current was decreased by 31.5 +/- 0.5% at +40 mV, and this inhibitory effect mostly recovered after washout [2].;In vivo: Emodin treatment significantly alleviated the severity of the disease, based on the reduced hind paw swelling and clinical scores, compared with untreat MedChem Express HY-14393
      Metabolism TargetMol T2869
      Miscellaneous Compounds Tocris Bioscience 3811
      Naturally occurring anthraquinone that displays a range of biological activities. Exhibits anti-inflammatory, antitumor and neuroprotective effects. Tocris Bioscience 3811
      Naturally occurring anthraquinone; displays anti-inflammatory, antitumor and neuroprotective activity Tocris Bioscience 3811
      NF-kB MedChem Express HY-14393
      NF-KB; MedChem Express HY-14393
      Other Pharmacology Tocris Bioscience 3811
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 586.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 322.8±23.6 °C
Index of Refraction: 1.745
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 360.24
ACD/KOC (pH 5.5): 2186.62
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 26.60
Polar Surface Area: 95 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 85.4±3.0 dyne/cm
Molar Volume: 170.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-012  (Modified Grain method)
    MP  (exp database):  257 deg C
    Subcooled liquid VP: 2.28E-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):  2.042
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0346
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.2049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4590
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  9.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1332
      Log Koc:  3.124 

 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 = 1.544 (BCF = 34.99)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+011  hours   (6.406E+009 days)
    Half-Life from Model Lake : 1.677E+012  hours   (6.989E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000105        1.28         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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