General Characteristics
| NatID | 974 |
| Common Name | NatID_974 |
| Molecular Formula | C22H35NO5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 393.252 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H](C[C@H](C)O)C1=CC[C@@H]2C(CN3CCCCC3)C(=O)O[C@H]2C[C@@H]1C |
| Inchi | InChI=1S/C22H35NO5/c1-14-11-20-18(8-7-17(14)21(12-15(2)24)27-16(3)25)19(22(26)28-20)13-23-9-5-4-6-10-23/h7,14-15,18-21,24H,4-6,8-13H2,1-3H3/t14-,15-,18+,19?,20-,21-/m0/s1 |
| Inchi Key | MALWYAFPMBGRKB-RAKKHINVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.69 |
| TPSA | 76.07 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9067 | 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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