General Characteristics
| NatID | 1390 |
| Common Name | NatID_1390 |
| Molecular Formula | C15H24O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 252.173 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)C2C1 |
| Inchi | InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12?,14-,15-/m1/s1 |
| Inchi Key | FXKCXGBBUBCRPU-FMCMVYLNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.98 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9927 | Tessaria absinthioides | No | High | Kurina Sanz, M. B., Donadel, O. J., Rossomando, P. C., Tonn, C. E., & Guerreiro, E. (1997). Sesquiterpenes from Tessaria absinthioides. Phytochemistry, 44(5), 897–900. https://doi.org/10.1016/s0031-9422(96)00590-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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