Harpagoside

Base Information

• Chemical Name: Harpagoside
• CAS No.: 19210-12-9
• Molecular Formula: C₂₄H₃₀O₁₁
• Molecular Weight: 494.496
• Hs Code.: 29389090
• European Community (EC) Number: 242-881-6
• UNII: 8KGS1DC5ZU
• ChEMBL ID: CHEMBL516702
• DSSTox Substance ID: DTXSID101032528
• Metabolomics Workbench ID: 28062
• Nikkaji Number: J16.076H
• Wikidata: Q25099323
• Wikipedia: Harpagoside
• Mol file: 19210-12-9.mol

Synonyms:Harpagoside(7CI,8CI);b-D-Glucopyranoside,(1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]cyclopenta[c]pyran-1-yl(9CI);E-Harpagoside;[(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate;

Chemical Property of Harpagoside

Chemical Property:

• Appearance/Colour: White to off-white powder.
• Vapor Pressure: 8.49E-22mmHg at 25°C
• Melting Point: 120 °C (dec.)
• Refractive Index: 1.659
• Boiling Point: 720.7 °C at 760 mmHg
• PKA: 11.70±0.70(Predicted)
• Flash Point: 244.3 °C
• PSA: 175.37000
• Density: 1.52 g/cm³
• LogP: -1.19990
• Storage Temp.: 2-8°C
• Solubility.: Aqueous Acid (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 494.17881177
• Heavy Atom Count: 35
• Complexity: 811

Purity/Quality:

more than 98% ^*data from raw suppliers

Harpagoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 22-45-24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
• Isomeric SMILES: C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
• Uses: Harpagoside is an iridoid glycoside along with with Harpagide (H105270), the potential to be strong anti-inflammatory agents providing the bulk of the observed effects from their plant origins.