1. chem960
  2. 52949-83-4
Introduction
Ajugol is a cyclic ether glycoside, which can be isolated from Leonurus artemisia Ajugol has antiprotozoal activity, and its IC50 against Trypanosoma B. rhodesiense Trypanosoma is 31.8 μ G/ml
Names and Identifiers
  • Ajugol
  • Leonuride
  • myoporoside
  • beta-D-Glucopyranoside (1S,4aR,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta[c]pyran-1-yl
  • (2R)-2-[[(4As,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-
  • Ajugol
  • Leonuride
  • (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • s9119
  • UNII-3W9VFT5UKU
  • CID 6452750
  • (2S,3S,4R,5R,6S)-6-[[(4aS,7S,7aR)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
  • beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-
  • MS-25360
  • .BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL
  • HY-N0914
  • CS-4174
  • SCHEMBL4604126
  • MFCD28902296
  • 52949-83-4
  • CCG-268007
  • .BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-
  • (2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL
  • AKOS030526836
  • CHEMBL3810218
  • AC-35048
  • (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE
  • EX-A8002S
  • InChIKey:VELYAQRXBJLJAK-XKKWFBPMSA-N
  • Inchi:1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
  • SMILES:O([C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])[C@@]1([H])[C@@]2([H])[C@@]([H])(C([H])=C([H])O1)[C@@]([H])(C([H])([H])[C@]2(C([H])([H])[H])O[H])O[H]
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 348.34g/mol
  • Surface Charge: 0
  • XLogP3: -2.2
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Rotatable Bond Count: 3
  • Monoisotopic Mass: 348.142032g/mol
  • Monoisotopic Mass: 348.142032g/mol
  • Topological Polar Surface Area: 149Ų
  • Heavy Atom Count: 24
  • Complexity: 486
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • LogP: -2.22990
  • PSA: 149.07000
  • Boiling Point: 617.9±55.0 °C at 760 mmHg
  • Melting Point: No data available
  • Flash Point: 327.5±31.5 °C
  • Solubility: 生物体外In Vitro:DMSO溶解度≥ 3.7 mg/mL(10.62 mM)*"≥" means soluble可溶, but saturation unknown溶解度未知.
  • Color/Form: Powder
  • Density: 1.57
Security Information
  • Safety Instruction:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h333 may be harmful by inhalation
  • Hazard Statement:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h333 may be harmful by inhalation
  • Warning Statement:P264Thoroughly clean after treatment+P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask+P305If it enters the eyes+P351Rinse carefully with water for a few minutes+P338Remove the contact lens(If any)And easy to operate,Continue flushing+P337If eye irritation persists+P313Obtain medical advice/care
  • Storage Condition:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
  • Signal Word:warning
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