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Chemical Molecules
Molecule Details
| Molecule ID | MOL68 | ||
| Compound Name | alpha-Elemol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | alpha-Elemol |
| Synonym Name | SCHEMBL12978363 |
| CAS ID | 639-99-6 |
| IUPAC Name | 2-[(1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
6429032 |
| Inchi | InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1 |
| INCHI Key | GFJIQNADMLPFOW-ILWWEHDPSA-N |
| Canonical SMILES | CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Data are available for the natural substance alpha-Elemol, which is present in Cyperus rotundus. |
Chemical & Physical Properties
| Molecular Weight | 222.37 g/mol |
| LogP (Octanol-Water) | 3.807 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 3 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 16 |
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| Henry's Law Constant | |
| pKa Dissociation Constant | |
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| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | Standard non-polar: 1531 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | |
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| 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. |