General Characteristics
| NatID | 502 |
| Common Name | NatID_502 |
| Molecular Formula | C22H30O6 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 390.204 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1C=C(C(=O)O)[C@]2(CO)CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]2C1 |
| Inchi | InChI=1S/C22H30O6/c1-14-4-8-22(13-23)18(20(25)26)10-17(28-15(2)24)11-19(22)21(14,3)7-5-16-6-9-27-12-16/h6,9-10,12,14,17,19,23H,4-5,7-8,11,13H2,1-3H3,(H,25,26)/t14-,17-,19-,21+,22-/m1/s1 |
| Inchi Key | NRNSOEIINXSQRA-ZKCBBZMJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.59 |
| TPSA | 96.97 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9715 | 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 |
|---|---|---|---|---|
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