Chemical Molecules
Molecule Details
| Molecule ID | MOL78 | ||
| Compound Name | Zonarene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Zonarene |
| Synonym Name | Q67880159 |
| CAS ID | |
| IUPAC Name | (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
6428488 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14?/m0/s1 |
| INCHI Key | FIAKMTRUEKZMNO-NBFOIZRFSA-N |
| Canonical SMILES | CC1CCC(=C2C1CCC(=C2)C)C(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 |
Zonarene is a sesquiterpene characterized by the chemical structure of 1,2,3,7,8,8a-hexahydronaphthalene. It features methyl group substitutions at positions 1 and 6 and an isopropyl group at position 4, specifically in the 1S-isomer form. Zonarene functions as a component of volatile oils and serves as a metabolite in both plants and fungi. It belongs to the class of sesquiterpenes and is part of the hexahydronaphthalene family |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.637 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 15 |
| Heavy Atom Count | |
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| Molecule Stability | |
| Kovats retention Index | Standard polar: 1708, 1707, 1702 |
| Physical Description |
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Spectra Information
Biological Activities
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. |