Chemical Molecules
Molecule Details
| Molecule ID | MOL69 | ||
| Compound Name | Cubenol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Cubenol |
| Synonym Name | 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 |
| Chemical Safety | |
| External Database ID |
11770062 |
| Inchi | InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 |
| INCHI Key | COGPRPSWSKLKTF-CBBWQLFWSA-N |
| Canonical SMILES | CC1CCC(C2C1(CCC(=C2)C)O)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 |
(-)-Cubenol, a sesquiterpenoid, is a compound where (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene is substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and a hydroxy group at position 4a (specifically the 1S,4R,4aR,8aR-diastereoisomer). Its functions include serving as a volatile oil component, a plant metabolite, and an acaricide. Classified as a tertiary alcohol and a sesquiterpenoid, it belongs to the group of octahydronaphthalenes. |
Chemical & Physical Properties
| Molecular Weight | 222.37 g/mol |
| LogP (Octanol-Water) | 4.546 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 16 |
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| 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 |
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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. |