General Characteristics
| NatID | 513 |
| Common Name | ácido 3-oxo-γ-cóstico |
| 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]1CC[C@]2(C)CC(=O)C=C(C)C2C1 |
| Inchi | InChI=1S/C15H20O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,13?,15+/m0/s1 |
| Inchi Key | MXMPLGVCLCXRPF-LKVSRFHLSA-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 |
|---|---|---|---|---|
| 9926 | 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 |
|---|---|---|---|---|
| Loading... | ||||