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Chemical Molecules
Molecule Details
| Molecule ID | MOL36 | ||
| Compound Name | beta-Gurjunene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | beta-Gurjunene |
| Synonym Name | |
| CAS ID | |
| IUPAC Name | (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
6450812 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 |
| INCHI Key | IRCZVRWQUNZGSH-DKTYCGPESA-N |
| Canonical SMILES | CC1CCC2C(C2(C)C)C3C1CCC3=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 |
Beta-gurjunene, classified as a carbotricyclic compound and sesquiterpene, belongs to the decahydro-1H-cyclopropa[e]azulene category. This particular compound is characterized by methyl groups present at positions 1, 1, and 4, along with a methylidene group at position 7, conforming to the (1aR,4R,4aR,7aR,7bR)-stereoisomer. It has been extracted from various plant species, including Acorus calamus and Pinus peuce. Its functions encompass serving as a volatile oil component, a plant metabolite, and a Penicillium metabolite. In essence, it is both a sesquiterpene and a carbotricyclic compound. |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.884 |
| 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 | Nil |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | antibacterial |
| Molecule Target | |
| Comment |
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| References |
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