Chemical Molecules
Molecule Details
| Molecule ID | MOL73 | ||
| Compound Name | alpha-Cadinene | ||
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Structure Image
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Primary Details
| Compound Name | alpha-Cadinene |
| Synonym Name | (+)-alpha-cadinene, (-)-alpha-Cadinene |
| CAS ID | 24406-05-1 |
| IUPAC Name | (1S,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
12306048 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1 |
| INCHI Key | QMAYBMKBYCGXDH-KKUMJFAQSA-N |
| Canonical SMILES | CC1=CC2C(CC1)C(=CCC2C(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 |
Alpha-cadinene, a cadinene sesquiterpene, is characterized by the presence of 1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene with methyl substituents at positions 1 and 4 (configured as 1S,4aS,8aS). This compound functions as a volatile oil component and belongs to the class of cadinenes and hexahydronaphthalenes. |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 5.562 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | |
| Boiling Point | 271.00 to 272.00 °C. @ 760.00 mm Hg |
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| 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. 3. Jin, Z., Kwon, M., Lee, A. R., Ro, D. K., Wungsintaweekul, J., & Kim, S. U. (2018). Molecular cloning and functional characterization of three terpene synthases from unripe fruit of black pepper (Piper nigrum). Archives of biochemistry and biophysics, 638, 35–40. https://doi.org/10.1016/j.abb.2017.12.011 |