NatID | 971 |
Common Name | NatID_971 |
Molecular Formula | C15H20O3 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 248.141 g/mol |
Other names |
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 |
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 |
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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