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Daucol
MOL37| Molecule ID | MOL37 |
| Compound Name | Daucol |
| Synonyms | - |
| CAS ID | - |
| IUPAC Name | (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 238.37 g/mol g/mol |
| LogP (Octanol-Water) | 3.198 |
| Hydrogen Donor Count | 1 |
| Hydrogen Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Topological Surface Area | 29.5 Ų Ų |
| Heavy Atom Count | 17 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecular Stability | Nil |
| Kovats Retention Index | Nil |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H26O2/c1-10(2)11-5-6-13(... |
| InChI Key | VLIUMVVQGMLOJG-SEBNEYGDSA-N |
| Canonical SMILES | CC(C)C1CCC2(C13CCC(O3)(C(C2)O)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 | antifungal activity |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <ol><li>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.</li><li>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.</li><li>Jasicka-Misiak, I., Lipok, J., Nowakowska, E. M., Wieczorek, P. P., Młynarz, P., & Kafarski, P. (2004). Antifungal activity of the carrot seed oil and its major sesquiterpene compounds. Zeitschrift für Naturforschung C, 59(11-12), 791-796.</li></ol> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |