ChemSpider 2D Image | KB5100000 | C15H14O7


  • Molecular FormulaC15H14O7
  • Average mass306.267 Da
  • Monoisotopic mass306.073944 Da
  • ChemSpider ID65231
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-EGC:2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-,
(-)-Epigallo catechin
(-)-Epigallocatechin (EGC)
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,3R)-2-(3,4,5-Trihydroxyphényl)-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,5,7-chromantriol [German] [ACD/IUPAC Name]

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

08108_FLUKA [DBID]
AIDS001348 [DBID]
AIDS-001348 [DBID]
C12136 [DBID]
CHEBI:31029 [DBID]
DivK1c_006365 [DBID]
KBio1_001309 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Others TargetMol T2987
    • Chemical Class:

      A flavan-3,3',4',5,5',7-hexol having (2<stereo>R</stereo>,3<stereo>R</stereo>)-configuration. ChEBI CHEBI:42255
      A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. ChEBI, CHEBI:42255
      Flavanols Phenol-Explorer 127
      Flavonoids Phenol-Explorer 127
    • Compound Source:

      2,3-cis-flavanols biosynthesis PlantCyc CPD-10411
      Arabidopsis halleri PlantCyc CPD-10411
      Arabidopsis lyrata PlantCyc CPD-10411
      Arabidopsis thaliana col PlantCyc CPD-10411
      Boechera stricta PlantCyc CPD-10411
      Brassica napus PlantCyc CPD-10411
      Brassica oleracea var. oleracea PlantCyc CPD-10411
      Brassica rapa FPsc PlantCyc CPD-10411
      Brassica rapa subsp. pekinensis PlantCyc CPD-10411
      Capsella grandiflora PlantCyc CPD-10411
      Capsella rubella PlantCyc CPD-10411
      Chrysophyllum marginatum (Sapotaceae), Maytenus aquifolium (Celastraceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
      Eutrema salsugineum PlantCyc CPD-10411
      galloylated catechin biosynthesis PlantCyc CPD-10411
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
      Linum usitatissimum PlantCyc CPD-10411
      Medicago truncatula PlantCyc CPD-10411
      Oryza brachyantha PlantCyc CPD-10411
      Panicum virgatum PlantCyc CPD-10411
      Thellungiella parvula PlantCyc CPD-10411
      Volvox carteri PlantCyc CPD-10411
    • Bio Activity:

      (-)-epigallocatechin + 2 NADP+ <- delphinidin + 2 NADPH + 3 H+ PlantCyc CPD-10411
      (-)-epigallocatechin + 2 NADP+ -> delphinidin + 2 NADPH + 3 H+ PlantCyc CPD-10411
      (-)-Epigallocatechin is the most abundant flavonoid in green tea, can bind to unfolded native polypeptides and prevent conversion to amyloid fibrils. MedChem Express
      (-)-Epigallocatechin is the most abundant flavonoid in green tea, can bind to unfolded native polypeptides and prevent conversion to amyloid fibrils.; IC50 value:; Target: ; in vitro: EGCG is a potent inhibitor of amyloidogenic cystatin I66Q amyloid fibril formation in vitro. MedChem Express HY-N0225
      1-O-galloyl-beta-D-glucose + (-)-epigallocatechin -> (-)-epigallocatechin-3-O-gallate + D-glucopyranose PlantCyc CPD-10411
      delphinidin + 2 NADPH + 3 H+ -> (-)-epigallocatechin + 2 NADP+ PlantCyc CPD-10411
      Others MedChem Express HY-N0225
      Others TargetMol T2987

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

Density: 1.7±0.1 g/cm3
Boiling Point: 685.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.776
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 35.05
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.54
Polar Surface Area: 131 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 101.5±3.0 dyne/cm
Molar Volume: 180.6±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.72E-011 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):  1.545e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3080.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -27.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5261
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1195
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 28.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  1.07E+016 
   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 = 226.8172 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9359
      Log Koc:  3.971 

 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 = 0.160 (BCF = 1.445)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+026  hours   (5.762E+024 days)
    Half-Life from Model Lake : 1.508E+027  hours   (6.285E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.28e-017       1.13         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr


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