General Characteristics
| NatID | 1349 |
| Common Name | NatID_1349 |
| Molecular Formula | C22H28O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 372.194 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@@H](C)[C@](C)(CCc2ccoc2)[C@H]3C1 |
| Inchi | InChI=1S/C22H28O5/c1-14-4-8-22-13-26-20(24)18(22)10-17(27-15(2)23)11-19(22)21(14,3)7-5-16-6-9-25-12-16/h6,9-10,12,14,17,19H,4-5,7-8,11,13H2,1-3H3/t14-,17-,19-,21+,22-/m1/s1 |
| Inchi Key | ZYJMUYSCFDHWJX-ZKCBBZMJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.07 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9713 | Baccharis flabellata | No | Very High | Juan Hikawczuk, V. E., López Verrilli, M. A., Borkowski, E. J., Sosa, M. E., Giordano, O. S., Saad, J. R., & Tonn, C. E. (2006). Antifeedant activity of neo-clerodane diterpenes from Baccharis flabellata Hook & Arn var. flabellata toward Tribolium castaneum Herbst: structure–activity relationships. Natural Product Research, 20(9), 813–819. https://doi.org/10.1080/14786410500353596 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|