Deoxyshikonin
Representations & DB's id
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| ChEBI: | CHEBI:81530 | |
|---|---|---|
| ChEMBL: | CHEMBL486627 | |
| PubChem: | 98914 | |
| IUPAC: | 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione | |
| Standard InChI: | InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 | |
| Standard InChI Key: | VOMDIEGPEURZJO-UHFFFAOYSA-N | |
| SMILES: | CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C | |
Molecular propeties
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| AlogP: | 3.15 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 272.1 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.125 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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