(+-)-Shikonin
TL;DR: (+-)-Shikonin (CAS 54952-43-1) is a chemical compound with molecular formula C16H16O5 and molecular weight 288.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
Also Known As: shikonin, Alkannin, SHIKALKIN, (Rac)-Shikonin, Anchusin
| Molecular Formula | C16H16O5 |
|---|---|
| Molecular Weight | 288.10 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 94.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 288.09976 |
| Heavy Atoms | 21 |
| Complexity | 501.0 |
| Melting Point | 116 - 117 °C |
Chemical Identifiers
| CAS Number | 54952-43-1 |
|---|---|
| SMILES | CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C |
| InChIKey | NEZONWMXZKDMKF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(+-)-Shikonin (CAS 54952-43-1), with molecular formula C16H16O5 and molecular weight 288.10 g/mol. IUPAC: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione.
Chemical Property Profile of (+-)-Shikonin
Property Insights of (+-)-Shikonin
The XLogP value of 3.0 indicates that (+-)-Shikonin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.8 Ų falls within the moderate polarity range, balancing permeability and solubility for (+-)-Shikonin. Following Lipinski's Rule of Five, (+-)-Shikonin has 3 hydrogen bond donor(s) and 5 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 54952-43-1.
What is the molecular formula of (+-)-Shikonin?
The molecular formula of (+-)-Shikonin is C16H16O5.
What is the molecular weight of (+-)-Shikonin?
The molecular weight of (+-)-Shikonin is 288.10 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.