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Chemical Molecules
Molecule Details
| Molecule ID | MOL27 | ||
| Compound Name | Isoledene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Isoledene |
| Synonym Name | 1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene, (-)-Isoledene, 95910-36-4 |
| CAS ID | |
| IUPAC Name | 1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
530426 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3 |
| INCHI Key | NUQDPKOFUKFKFD-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2C(C2(C)C)C3=C1CCC3C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Isoledene falls within the category of flavor and fragrance standards utilized for ensuring the quality of food and cosmetic items. It serves as a significant element in the essential oils found in the leaves and fruits of green strawberries, Pinus L. Taxa, Bidens pilosa Linn. var. Radiata, among others. Additionally, Isoledene is recognized as a crucial component in the Urtica dioica L. plant and demonstrates anti-repellent biological activity. |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.716 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| 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 | Semi-standard non-polar: 1373, 1377 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | anti-cancer |
| Molecule Target | |
| Comment |
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| References |
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