General Characteristics
| NatID | 1120 |
| Common Name | NatID_1120 |
| Molecular Formula | C17H26O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 326.173 g/mol |
| Other names |
Representations
| Smiles | COC[C@@H]1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)OC)[C@@]2(C)O |
| Inchi | InChI=1S/C17H26O6/c1-10-5-6-11-12(9-21-3)16(19)23-15(11)17(2,20)13(10)7-8-14(18)22-4/h11-12,15,20H,5-9H2,1-4H3/t11-,12-,15+,17+/m0/s1 |
| Inchi Key | BBGRWMLKISUULX-ZILJWTLNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.61 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9301 | Ambrosia artemisiifolia var. elatior | No | Unknown | Silva, G. L., Oberti, J. C., & Herz, W. (1992). Sesquiterpene lactones and other constituents of argentine Ambrosia species. Phytochemistry, 31(3), 859–861. https://doi.org/10.1016/0031-9422(92)80029-e |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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