General Characteristics
| NatID | 510 |
| Common Name | acido tessarico |
| Molecular Formula | C15H20O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1 |
| Inchi | InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m1/s1 |
| Inchi Key | GAWKUNMREBFQOL-VPJDZLOFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.97 |
| TPSA | 54.37 |
| HBD | 1 |
| 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 |
|---|---|---|---|---|
| 9930 | 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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