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Chemical Molecules
Molecule Details
| Molecule ID | MOL79 | ||
| Compound Name | (+)-Cubenene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | (+)-Cubenene |
| Synonym Name | (1S,4R,4aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene, trans-Cadina-1(2),4-diene, CHEBI:61685, DTXSID10880719, C19741, Q27131287, 38758-02-0 |
| CAS ID | 38758-02-0 |
| IUPAC Name | (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| Molecular Formula | C15H24 |
| Chemical Safety | Irritant, flammable |
| External Database ID |
50986185 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 |
| INCHI Key | JUQGWBAOQUBVFP-GZBFAFLISA-N |
| Canonical SMILES | CC1CCC(C2C1=CCC(=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 |
1,6-dimethyl-4-(propan-2-yl)naphthalene, or (+)-cubenene, is a sesquiterpene in which the naphthalene ring has undergone hydrogenation at positions 1, 2, 3, 4, 4a, and 7 (the 1S, 4R, 4aS diastereoisomer). |
Chemical & Physical Properties
| Molecular Weight | 204.35Â g/mol |
| LogP (Octanol-Water) | 4.5 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
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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. |