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alpha-Muurolene
MOL80| Molecule ID | MOL80 |
| Compound Name | alpha-Muurolene |
| Synonyms | alpha-Muurolene, Muurolene, 10208-80-7, D2ZGB75M36, alpha-Muurolene, (-)- |
| CAS ID | 10208-80-7 |
| IUPAC Name | (1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35Â g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 204.35Â g/mol g/mol |
| LogP (Octanol-Water) | 4.1 |
| Hydrogen Donor Count | - |
| Hydrogen Acceptor Count | - |
| Rotatable Bond Count | 1 |
| Topological Surface Area | - |
| Heavy Atom Count | 15 |
| Melting Point | - |
| Boiling Point | - |
| Water Solubility | - |
| Henry's Law Constant | - |
| pKa Dissociation Constant | - |
| Vapour Pressure | - |
| Molecule Density | - |
| Molecular Stability | - |
| Kovats Retention Index | - |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)... |
| InChI Key | QMAYBMKBYCGXDH-ZNMIVQPWSA-N |
| Canonical SMILES | CC1=CC2C(CC1)C(=CCC2C(C)C)C |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | sesquiterpenoid |
| 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 | antibacterial, antibiofilm, anticancer activity and anti-iflammatory |
| 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. Jang, H. I., Rhee, K. J., & Eom, Y. B. (2020). Antibacterial and antibiofilm effects of α-humulene against <i>Bacteroides fragilis</i>. <i>Canadian journal of microbiology</i>, <i>66</i>(6), 389–399. https://doi.org/10.1139/cjm-2020-0004</p><p>4. Legault, J., & Pichette, A. (2007). Potentiating effect of beta-caryophyllene on anticancer activity of alpha-humulene, isocaryophyllene and paclitaxel. <i>The Journal of pharmacy and pharmacology</i>, <i>59</i>(12), 1643–1647. https://doi.org/10.1211/jpp.59.12.0005</p><p>5. Fernandes, E. S., Passos, G. F., Medeiros, R., da Cunha, F. M., Ferreira, J., Campos, M. M., Pianowski, L. F., & Calixto, J. B. (2007). Anti-inflammatory effects of compounds alpha-humulene and (-)-trans-caryophyllene isolated from the essential oil of Cordia verbenacea. <i>European journal of pharmacology</i>, <i>569</i>(3), 228–236. https://doi.org/10.1016/j.ejphar.2007.04.059</p> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |