General Characteristics
| NatID | 953 |
| Common Name | NatID_953 |
| Molecular Formula | C14H16O3 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 232.110 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@H]12 |
| Inchi | InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1 |
| Inchi Key | GQOWVFHMXITOCQ-QWRHMFJTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.89 |
| TPSA | 43.37 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9032 | Gaillardia megapotamica var. radiata | No | Very High | Jimenez-Ortiz, V., Brengio, S. D., Giordano, O., Tonn, C., Sánchez, M., Burgos, M. H., & Sosa, M. A. (2005). THE TRYPANOCIDAL EFFECT OF SESQUITERPENE LACTONES HELENALIN AND MEXICANIN ON CULTURED EPIMASTIGOTES. Journal of Parasitology, 91(1), 170–174. https://doi.org/10.1645/ge-3373 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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