Isovalerylshikonin
TL;DR: Isovalerylshikonin (CAS 76549-35-4) 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] 3-methylbutanoate
Also Known As: Isovalerylshikonin, [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate, (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-methyl-3-pentenyl isovalerate, ((1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl) 3-Methylbutanoate, [(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbutanoate
| Molecular Formula | C21H24O6 |
|---|---|
| Molecular Weight | 372.16 g/mol |
| LogP | 4.8 |
| 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 | 656.0 |
Chemical Identifiers
| CAS Number | 76549-35-4 |
|---|---|
| SMILES | CC(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| InChIKey | UTOUNDHZJFIVPK-QGZVFWFLSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isovalerylshikonin (CAS 76549-35-4), 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] 3-methylbutanoate.
Chemical Property Profile of Isovalerylshikonin
Property Insights of Isovalerylshikonin
The XLogP value of 4.8 indicates that Isovalerylshikonin 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 Isovalerylshikonin. Following Lipinski's Rule of Five, Isovalerylshikonin 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 Isovalerylshikonin?
The CAS number of Isovalerylshikonin is 76549-35-4.
What is the molecular formula of Isovalerylshikonin?
The molecular formula of Isovalerylshikonin is C21H24O6.
What is the molecular weight of Isovalerylshikonin?
The molecular weight of Isovalerylshikonin is 372.16 g/mol.
Where can I buy Isovalerylshikonin?
You can request a quote for Isovalerylshikonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isovalerylshikonin?
Yes, KEHONG BIO provides custom synthesis services for Isovalerylshikonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.