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alpha-Cadinol
MOL86| Molecule ID | MOL86 |
| Compound Name | alpha-Cadinol |
| Synonyms | 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 |
| Molecular Weight | 222.37Â g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 222.37Â g/mol g/mol |
| LogP (Octanol-Water) | 3.3 |
| Hydrogen Donor Count | 1 |
| Hydrogen Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų 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 | - |
| Molecular Stability | - |
| Kovats Retention Index | - |
| Physical Description | <p>Solid </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4... |
| InChI Key | LHYHMMRYTDARSZ-BYNSBNAKSA-N |
| Canonical SMILES | CC1=CC2C(CCC(C2CC1)(C)O)C(C)C |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | - |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | MS Spectra |
| Spectra Name | HR-MS |
| Spectra Test | Spectrum |
| Spectra Reference | NA |
Biological Activities
| Activity Name | Antifungal activity |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <p>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. </p><p>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. </p><p>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. <i>Natural product communications</i>, <i>6</i>(9), 1357–1360.</p> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |