Chemical Molecules
Molecule Details
| Molecule ID | MOL86 | ||
| Compound Name | alpha-Cadinol | ||
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Structure Image
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Primary Details
| Compound Name | alpha-Cadinol |
| Synonym Name | alpha-Cadinol, Cadin-4-en-10-ol, l-alpha-Cadinol, 481-34-5 |
| CAS ID | 481-34-5 |
| IUPAC Name | (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
10398656 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1 |
| INCHI Key | LHYHMMRYTDARSZ-BYNSBNAKSA-N |
| Canonical SMILES | CC1=CC2C(CCC(C2CC1)(C)O)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
A cadinane sesquiterpenoid with a hydroxy group at position 10, alpha-cadinol is cadin-4-ene. It functions as a fungicide, a plant metabolite, and a component of volatile oils. It belongs to the class of octahydronaphthalenes, is a tertiary alcohol, a cadinane sesquiterpenoid, and a carbobicyclic molecule. |
Chemical & Physical Properties
| Molecular Weight | 222.37Â g/mol |
| LogP (Octanol-Water) | 3.3 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 16 |
| Melting Point | 74.5 - 75 °C |
| Boiling Point | 302.00 to 304.00 °C. @ 760.00 mm Hg |
| Water Solubility | |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | |
| Physical Description |
Solid |
Spectra Information
Biological Activities
| Activity Name | Antifungal activity |
| Molecule Target | |
| Comment |
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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. Ho, C. L., Liao, P. C., Wang, E. I., & Su, Y. C. (2011). Composition and antifungal activities of the leaf essential oil of Neolitsea parvigemma from Taiwan. Natural product communications, 6(9), 1357–1360. |