ChemSpider 2D Image | MFCD00210535 | C47H80O18

MFCD00210535

  • Molecular FormulaC47H80O18
  • Average mass933.127 Da
  • Monoisotopic mass932.534485 Da
  • ChemSpider ID390508

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-2-O-β-D-xylopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-β-D-Xylopyranosyl-β-D-glucopyranoside de (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-én-6-yle [French] [ACD/IUPAC Name]
80418-24-2 [RN]
MFCD00210535
Notoginsenoside R1
Sanchinoside R1
β-D-Glucopyranoside, (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl- [ACD/Index Name]
(20S)-ginsenoside R1
More...

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

Z62692362Z [DBID]
C08961 [DBID]
UNII:Z62692362Z [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      ERK inhibitor TargetMol T2961

    • Chemical Class:

      A ginsenoside found in <ital>Panax notoginseng</ital> that is dammarane which is substituted by hydroxy groups at the 3<stereo>beta</stereo>, 6<stereo>alpha</stereo>, 12<stereo>beta</stereo> and 20 <i tal>pro</ital>-<stereo>S</stereo> positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding <stereo>beta</stereo>-<stereo>D</stereo>-xylopyranosyl-(1<arrow> right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranoside and <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranoside respectively, and in which a double bond has been introduced at th e 24-25 position. ChEBI CHEBI:77149
      A ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 positi on. ChEBI CHEBI:77149
      A ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(1right2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at th; e 24-25 p osition. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77149

    • Bio Activity:

      ERK1/2 TargetMol T2961
      MAPK Signaling TargetMol T2961
      Notoginsenoside R1, the main bioactive component in panaxnotoginseng, is reported to have some neuronal protective, antihypertensive effects. MedChem Express http://www.medchemexpress.com/Mulberroside-A.html

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1010.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 167.1±6.0 kJ/mol
Flash Point: 564.9±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 233.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.97
ACD/KOC (pH 5.5): 327.88
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.97
ACD/KOC (pH 7.4): 327.88
Polar Surface Area: 298 Å2
Polarizability: 92.6±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 669.8±5.0 cm3

Click to predict properties on the Chemicalize site


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