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Cubenol
MOL69| Molecule ID | MOL69 |
| Compound Name | Cubenol |
| Synonyms | 10.beta.H-Cadin-4-en-1-ol |
| CAS ID | 21284-22-0 |
| IUPAC Name | (1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 222.37 g/mol g/mol |
| LogP (Octanol-Water) | 4.546 |
| 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 | - |
| Boiling Point | - |
| Water Solubility | - |
| Henry's Law Constant | - |
| pKa Dissociation Constant | - |
| Vapour Pressure | - |
| Molecule Density | - |
| Molecular Stability | - |
| Kovats Retention Index | Standard polar: 2063, 2062, 2052, 2065, 2052, 2030, 2074, 2065, 2084, 2085, 2097, 2071, 2085, 2080, 2080, 2080, 2043, 2084, 2080, 2060, 2080, 2080, 2066, 2080, 2081, 2090, 2080, 2080, 2080, 2080, 2080, 2097, 2080, 2080, 2080, 2080, 2080, 2054, 2034, 2080, 2076.4, 2080, 2080, 2080, 2080, 2059, 2080, 2080, 2080, 2080, 2080, 2097, 2084, 2080, 2080, 2071, 2045, 2088, 2088, 2074, 2090, 2090, 2090, 2086, 2080 |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H26O/c1-10(2)13-6-5-12(4... |
| InChI Key | COGPRPSWSKLKTF-CBBWQLFWSA-N |
| Canonical SMILES | CC1CCC(C2C1(CCC(=C2)C)O)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 | - |
| 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> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |