Shisonin
TL;DR: Shisonin (CAS 23410-80-2) is a chemical compound with molecular formula C36H37O18+ and molecular weight 757.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Also Known As: Shisonin, Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside, Cyanidin 3-O-(6-O-para-coumaroyl)glucoside-5-O-glucoside, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Molecular Formula | C36H37O18+ |
|---|---|
| Molecular Weight | 757.20 g/mol |
| LogP | -0.175 |
| Topological Polar Surface Area | 297.05 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 10 |
| Exact Mass | 757.198 |
| Heavy Atoms | 54 |
| Complexity | 1982.9845 |
Chemical Identifiers
| CAS Number | 23410-80-2 |
|---|---|
| SMILES | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O |
Product Overview
Shisonin (CAS 23410-80-2), with molecular formula C36H37O18+ and molecular weight 757.20 g/mol. IUPAC: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
Chemical Property Profile of Shisonin
Property Insights of Shisonin
The XLogP value of -0.175 indicates that Shisonin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 297.05 Ų indicates high polarity, suggesting Shisonin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Shisonin has 11 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Shisonin?
The CAS number of Shisonin is 23410-80-2.
What is the molecular formula of Shisonin?
The molecular formula of Shisonin is C36H37O18+.
What is the molecular weight of Shisonin?
The molecular weight of Shisonin is 757.20 g/mol.
Where can I buy Shisonin?
You can request a quote for Shisonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Shisonin?
Yes, KEHONG BIO provides custom synthesis services for Shisonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.