shikonin
TL;DR: shikonin (CAS 52387-15-2) is a chemical compound with molecular formula C21H24O6 and molecular weight 372.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
Also Known As: shikonin, alpha-Methyl-butylshikonin, alpha-methylbutyrylshikonin, (2-METHYL-N-BUTYRYL)SHIKONIN, [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
| Molecular Formula | C21H24O6 |
|---|---|
| Molecular Weight | 372.16 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 372.1573 |
| Heavy Atoms | 27 |
| Complexity | 658.0 |
Chemical Identifiers
| CAS Number | 52387-15-2 |
|---|---|
| SMILES | CCC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| InChIKey | ODQATBANLZCROD-RGUGMKFQSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
shikonin (CAS 52387-15-2), with molecular formula C21H24O6 and molecular weight 372.16 g/mol. IUPAC: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate.
Chemical Property Profile of shikonin
Property Insights of shikonin
The XLogP value of 4.9 indicates that shikonin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for shikonin. Following Lipinski's Rule of Five, shikonin has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of shikonin?
The CAS number of shikonin is 52387-15-2.
What is the molecular formula of shikonin?
The molecular formula of shikonin is C21H24O6.
What is the molecular weight of shikonin?
The molecular weight of shikonin is 372.16 g/mol.
Where can I buy shikonin?
You can request a quote for shikonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for shikonin?
Yes, KEHONG BIO provides custom synthesis services for shikonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.