ChemSpider 2D Image | Quercitrin | C21H20O11

Quercitrin

  • Molecular FormulaC21H20O11
  • Average mass448.377 Da
  • Monoisotopic mass448.100555 Da
  • ChemSpider ID4444112
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-one
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-4H-chromén-4-one
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-deoxy-α-L-mannopyranoside
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
3,3',4',5,7-Pentahydroxyflavone 3-(6-deoxy-a-L-mannopyranoside)
3-[(6-Deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
3-O-α-rhamnosylquercetine
4H-1-Benzopyran-4-one, 3-((6-deoxy-α-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 75720 [DBID]
CI 75720 [DBID]
HSDB 4339 [DBID]
NCI-C60102 [DBID]
USAF CF-2 [DBID]
AI3-36095 [DBID]
AIDS001408 [DBID]
AIDS-001408 [DBID]
BRN 0068135 [DBID]
C01750 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-100588, Q-100945
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI and ChEMBL] , [Structures for rhamnose and quercetin found in ChemSpider]
      Nectandra grandiflora (Lauraceae), Cryptocarya mandioccana (Lauraceae), Cryptocarya moschata (Lauraceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI and ChEMBL] , [Structures for rhamnose and quercetin found in ChemSpider]
      Pterogyne nitens (Fabaceae), Chrysophyllum marginatum (Sapotaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI and ChEMBL] , [Structures for rhamnose and quercetin found in ChemSpider]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 814.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 288.3±27.8 °C
Index of Refraction: 1.776
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 69.04
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.07
Polar Surface Area: 186 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 118.9±5.0 dyne/cm
Molar Volume: 249.9±5.0 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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-020  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 2.02E-018 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):  2470
       log Kow used: 0.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  64 mg/L (16 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  64.00
       Exper. Ref:  SEIDELL,A (1941)

 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 :   1.73E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -28.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9175
   Biowin2 (Non-Linear Model)     :   0.1925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5381
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4694
 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):  2.69E-016 Pa (2.02E-018 mm Hg)
  Log Koa (Koawin est  ): 28.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+010 
       Octanol/air (Koa) model:  9.33E+015 
   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 = 305.3044 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.224 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   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    :  15.23
      Log Koc:  1.183 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.166E+026  hours   (2.986E+025 days)
    Half-Life from Model Lake : 7.818E+027  hours   (3.257E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.81e-013       0.323        1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr




                    

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