ChemSpider 2D Image | LY9537200 | C42H72O14

LY9537200

  • Molecular FormulaC42H72O14
  • Average mass801.013 Da
  • Monoisotopic mass800.492188 Da
  • ChemSpider ID390498

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(2R,3R,4S,5S,6R)-2-({(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-5-hepten-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-6-yl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2R,3R,4S,5S,6R)-2-({(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-4,4,8,10,14-pentaméthyl-17-[(2S)-6-méthyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-5-heptèn-2-yl]hexadécahydro-1H-cyclopenta[a]phénanthrén-6-yl}oxy)-6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-β-D-glucopyranoside
(3β,6α,12β)-3,12-dihydroxydammar-24-ene-6,20-diyl bis-β-D-glucopyranoside
22427-39-0 [RN]
244-989-9 [EINECS]
Ginsenoside Rg1
LY9537200
More...

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

PJ788634QY [DBID]
C08946 [DBID]
UNII:PJ788634QY [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2777

    • Chemical Class:

      A ginsenoside found in <ital>Panax ginseng</ital> and <ital>Panax japonicus</ital> var. <ital>major</ital> that is dammarane which is substituted by hydroxy groups at the 3<stereo>beta</stereo>, 6<ste reo>alpha</stereo>, 12<stereo>beta</stereo> and 20 <ital>pro</ital>-<stereo>S</stereo> positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding <stereo>bet a</stereo>-<stereo>D</stereo>-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. ChEBI CHEBI:67987
      A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy g roups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67987, CHEBI:67987

    • Compound Source:

      Daucus carota subsp. sativus PlantCyc CPD-15445
      ginsenosides biosynthesis PlantCyc CPD-15445
      Linum usitatissimum PlantCyc CPD-15445

    • Bio Activity:

      Ginsenoside Rg1 is part of a class of triterpene saponins and steroid glycosides; possess anti-inflammatory and anticancer activities. MedChem Express http://www.medchemexpress.com/Aconitine.html, HY-N0045
      Others MedChem Express HY-N0045
      Others TargetMol T2777
      protopanaxatriol -> ginsenoside Rg1 PlantCyc CPD-15445

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

Density: 1.3±0.1 g/cm3
Boiling Point: 898.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.3±6.0 kJ/mol
Flash Point: 497.2±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 205.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.10
ACD/KOC (pH 5.5): 182.01
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.10
ACD/KOC (pH 7.4): 182.01
Polar Surface Area: 239 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 600.4±5.0 cm3

Click to predict properties on the Chemicalize site


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