General Characteristics
| NatID | 1350 |
| Common Name | NatID_1350 |
| Molecular Formula | C21H28O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 344.199 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C1=CC=C[C@H]2[C@@]1(CO)CC[C@@H](C)[C@]2(C)CCc1ccoc1 |
| Inchi | InChI=1S/C21H28O4/c1-15-7-11-21(14-22)17(19(23)24-3)5-4-6-18(21)20(15,2)10-8-16-9-12-25-13-16/h4-6,9,12-13,15,18,22H,7-8,10-11,14H2,1-3H3/t15-,18-,20+,21-/m1/s1 |
| Inchi Key | PJHGAHSSRFVDMB-DPDLHNOKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.91 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9717 | 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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