General Characteristics
| NatID | 972 |
| Common Name | NatID_972 |
| Molecular Formula | C17H24O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 308.162 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](C[C@H](C)O)OC(C)=O)=CC[C@H]12 |
| Inchi | InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10-,14+,15-,16-/m0/s1 |
| Inchi Key | JKIKMDJRHDXNEW-KVRZASPWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.14 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9065 | 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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