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Chemical Molecules
Molecule Details
| Molecule ID | MOL19 | ||
| Compound Name | khusinol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | khusinol |
| Synonym Name | Khusinol E, CHEBI:211128, (4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid |
| CAS ID | Nil |
| IUPAC Name | (4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid |
| Molecular Formula | C14H18O3 |
| Chemical Safety | Nil |
| External Database ID |
139590227 |
| Inchi | InChI=1S/C14H18O3/c1-8(2)10-5-6-12(14(16)17)11-4-3-9(15)7-13(10)11/h7-8,10H,3-6H2,1-2H3,(H,16,17)/t10-/m1/s1 |
| INCHI Key | REMXGBXOFDECAF-SNVBAGLBSA-N |
| Canonical SMILES | CC(C)C1CCC(=C2C1=CC(=O)CC2)C(=O)OCC(C)C1CCC(=C2C1=CC(=O)CC2)C(=O)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
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Chemical & Physical Properties
| Molecular Weight | 234.29 g/mol |
| LogP (Octanol-Water) | 3.074 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 3 |
| Rotable Bond Count | 2 |
| Topological Surface Area | 54.4 Ų |
| Heavy Atom Count | 17 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Nil |
| Physical Description |
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Spectra Information
Biological Activities
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