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LK279ER14X

Molecular FormulaC₂₅H₂₂O₁₀
Average mass482.436 Da
Monoisotopic mass482.121307 Da
ChemSpider ID390364

- 4 of 4 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]

(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]

(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

33889-69-9 [RN]

4H-1-Benzopyran-4-one, 2-[(2R,3S)-2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- [ACD/Index Name]

LK279ER14X

MFCD00883715 [MDL number]

Silicristin

Silicristina [Spanish] [INN]

More...

Silicristine [French] [INN]

Silicristinum [Latin]

Silychristin

Silymarin II

(2R,3R)-3,5,7-trihydroxy-2-((2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl)chroman-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chroman-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chroman-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl]-4-chromanone

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl]chroman-4-one

(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxymethyl-2,3-dihydro-benzofuran-5-yl]-chroman-4-one

(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-2,3-dihydrobenzofuran-5-yl]chroman-4-one

[33889-69-9] [RN]

125762-44-9 [RN]

2-(2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl)-3,5,7-trihydroxy-4-chromanone

4H-1-Benzopyran-4-one,2-[(2R,3S)-2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)-

EINECS 251-720-9

silichristin

Silicristin [INN]

silicristina

Silicristina [INN-Spanish]

silicristina; silicristine; silicristinum

silicristine

Silicristine [INN-French]

silicristinum

Silicristinum [INN-Latin]

UNII:LK279ER14X

UNII-LK279ER14X

силикристин [Russian]

سيليكريستين [Arabic]

水飞蓟丁 [Chinese]

Less...

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

4105 [DBID]

C08717 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Miscellaneous

Chemical Class:

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

Density:	1.6±0.1 g/cm³
Boiling Point:	782.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization:	119.3±3.0 kJ/mol
Flash Point:	270.5±26.4 °C
Index of Refraction:	1.716
Molar Refractivity:	120.2±0.3 cm³
#H bond acceptors:	10
#H bond donors:	6
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	2

ACD/LogP:	2.20
ACD/LogD (pH 5.5):	2.19
ACD/BCF (pH 5.5):	27.14
ACD/KOC (pH 5.5):	367.04
ACD/LogD (pH 7.4):	1.70
ACD/BCF (pH 7.4):	8.77
ACD/KOC (pH 7.4):	118.64
Polar Surface Area:	166 Å²
Polarizability:	47.7±0.5 10^-24cm³
Surface Tension:	81.6±3.0 dyne/cm
Molar Volume:	305.6±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-022  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  79.49
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -24.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7558
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6500
   Biowin6 (MITI Non-Linear Model):   0.3339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8693
 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):  2.05E-016 Pa (1.54E-018 mm Hg)
  Log Koa (Koawin est  ): 26.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+010 
       Octanol/air (Koa) model:  1.61E+014 
   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 = 269.3010 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.597 Min
   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    :  8805
      Log Koc:  3.945 

 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 = -0.705 (BCF = 0.1972)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+023  hours   (1.69E+022 days)
    Half-Life from Model Lake : 4.426E+024  hours   (1.844E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       4.68e-008       0.953        1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site

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LK279ER14X

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