General Characteristics
| NatID | 1178 |
| Common Name | NatID_1178 |
| Molecular Formula | C15H26O |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 222.198 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C |
| Inchi | InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1 |
| Inchi Key | AYXPYQRXGNDJFU-QTPLKFIXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.47 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9427 | Helenium argentinum | No | Very High | Zunino, M. P., Newton, M. N., Maestri, D. M., Zygadlo, J. A., & Espinar, L. A. (1998). Essential Oil ofHelenium argentinumAriza. Journal of Essential Oil Research, 10(6), 651–653. https://doi.org/10.1080/10412905.1998.9700999 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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