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Chemical Molecules
Molecule Details
| Molecule ID | MOL37 | ||
| Compound Name | Daucol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Daucol |
| Synonym Name | |
| CAS ID | |
| IUPAC Name | (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol |
| Molecular Formula | C15H26O2 |
| Chemical Safety | |
| External Database ID |
442363 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1 |
| INCHI Key | VLIUMVVQGMLOJG-SEBNEYGDSA-N |
| Canonical SMILES | CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C |
| 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 | 238.37 g/mol |
| LogP (Octanol-Water) | 3.198 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 2 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 29.5 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
| Activity Name | antifungal activity |
| Molecule Target | |
| Comment |
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| References |
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