Minecoside

Base Information

• Chemical Name: Minecoside
• CAS No.: 51005-44-8
• Molecular Formula: C25H30O13
• Molecular Weight: 538.50
• European Community (EC) Number: 803-851-3
• ChEMBL ID: CHEMBL2059079
• DSSTox Substance ID: DTXSID801345776
• Metabolomics Workbench ID: 126551
• Nikkaji Number: J14.608K
• Wikidata: Q27138142
• Mol file: 51005-44-8.mol

Synonyms:Minecoside;51005-44-8;CHEBI:69801;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;MEGxp0_001246;CHEMBL2059079;ACon1_001327;DTXSID801345776;HY-N3255;AKOS040762059;FS-9943;Minecoside, >=85% (LC/MS-ELSD);NCGC00180624-01;NCGC00180624-03;CS-0023724;BRD-K85631637-001-01-4;Q27138142;[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Chemical Property of Minecoside

Chemical Property:

• Boiling Point: 815.9±65.0 °C(Predicted)
• PKA: 9.48±0.10(Predicted)
• PSA: 197.13000
• Density: 1.61±0.1 g/cm3(Predicted)
• LogP: -1.61180
• Storage Temp.: ?20°C
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 538.16864101
• Heavy Atom Count: 38
• Complexity: 912

Purity/Quality:

99%, ^*data from raw suppliers

Minecoside ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• Uses: Minecoside is an iridoid glycoside with antioxidant activity and is obtained from Veronica peregrina. Potential anti-inflammatory agent.