General Characteristics
| NatID | 971 |
| Common Name | NatID_971 |
| 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(CCC(C)=O)=CC[C@H]12 |
| Inchi | InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14-/m0/s1 |
| Inchi Key | AVFIYMSJDDGDBQ-FZZIBODNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.81 |
| TPSA | 43.37 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9064 | 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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