Deoxyshikonin
TL;DR: Deoxyshikonin (CAS 43043-74-9) is a chemical compound with molecular formula C16H16O4 and molecular weight 272.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Also Known As: Deoxyshikonin, Arnebin 7, 1'O-deoxyshikonin, DEOXYALKANNIN, ARNEBIN VII
| Molecular Formula | C16H16O4 |
|---|---|
| Molecular Weight | 272.10 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 272.10486 |
| Heavy Atoms | 20 |
| Complexity | 471.0 |
Chemical Identifiers
| CAS Number | 43043-74-9 |
|---|---|
| SMILES | CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C |
| InChIKey | VOMDIEGPEURZJO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Deoxyshikonin (CAS 43043-74-9), with molecular formula C16H16O4 and molecular weight 272.10 g/mol. IUPAC: 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione.
Chemical Property Profile of Deoxyshikonin
Property Insights of Deoxyshikonin
The XLogP value of 4.1 indicates that Deoxyshikonin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Deoxyshikonin. Following Lipinski's Rule of Five, Deoxyshikonin has 2 hydrogen bond donor(s) and 4 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 Deoxyshikonin?
The CAS number of Deoxyshikonin is 43043-74-9.
What is the molecular formula of Deoxyshikonin?
The molecular formula of Deoxyshikonin is C16H16O4.
What is the molecular weight of Deoxyshikonin?
The molecular weight of Deoxyshikonin is 272.10 g/mol.
Where can I buy Deoxyshikonin?
You can request a quote for Deoxyshikonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Deoxyshikonin?
Yes, KEHONG BIO provides custom synthesis services for Deoxyshikonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.