[5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Base Information

• Chemical Name: [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
• CAS No.: 11027-63-7
• Molecular Formula: C22H26O11
• Molecular Weight: 466.442
• Hs Code.: 29329990
• European Community (EC) Number: 683-191-9
• Wikipedia: Agnuside
• Wikidata: Q104399194
• Mol file: 11027-63-7.mol

Synonyms:11027-63-7;[5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate;[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Chemical Property of [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Chemical Property:

• Appearance/Colour: Light yellow liquid
• Vapor Pressure: 5.4E-26mmHg at 25°C
• Melting Point: 134-136oC
• Refractive Index: 1.68
• Boiling Point: 785.5 °C at 760 mmHg
• PKA: 8.14±0.15(Predicted)
• Flash Point: 273.5 °C
• PSA: 175.37000
• Density: 1.59 g/cm3
• LogP: -1.23120
• Storage Temp.: ?20°C
• Solubility.: DMSO, Methanol
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 466.14751164
• Heavy Atom Count: 33
• Complexity: 747

Purity/Quality:

99.9% ^*data from raw suppliers

Agnuside ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• Uses: Agnuside is an known iridoid glycoside found in Vitex herbs or plants. Agnuside have been used in various applications including in the treatment of premenstrual syndrome and regulation of menopause s ymptoms. This is mainly due to the fact that Agnuside exhibits estrogen-like activities as it interacts with estrogen receptors (ER-alpha) and estrogen receptor-regulated pregesterone receptors. Recen t studies have also evaluated Agnuside for the probable mechanism of anti-arthritic activity, which suggested the possible development of Agnuside as a therapeutic agent in the treatment of arthritis by the modulation of the host immune response.