General Characteristics
| NatID | 975 |
| Common Name | NatID_975 |
| Molecular Formula | C15H20O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(C=CCC)O[C@H]3C[C@H]12 |
| Inchi | InChI=1S/C15H20O3/c1-4-5-6-15-9(2)7-12-11(8-13(15)18-15)10(3)14(16)17-12/h5-6,9,11-13H,3-4,7-8H2,1-2H3/t9-,11+,12-,13-,15+/m0/s1 |
| Inchi Key | YROPAIIYLMXVMT-JZEMPJKHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.62 |
| TPSA | 38.83 |
| HBD | 0 |
| HBA | 3 |
| 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 |
|---|---|---|---|---|
| 9068 | Xanthium orientale | No | Very High | Favier, L. S., María, A. O. M., Wendel, G. H., Borkowski, E. J., Giordano, O. S., Pelzer, L., & Tonn, C. E. (2005). Anti-ulcerogenic activity of xanthanolide sesquiterpenes from Xanthium cavanillesii in rats. Journal of Ethnopharmacology, 100(3), 260–267. https://doi.org/10.1016/j.jep.2005.02.042 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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