General Characteristics
| NatID | 1102 |
| Common Name | NatID_1102 |
| Molecular Formula | C23H30O5 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 386.209 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C1=CC=C[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1 |
| Inchi | InChI=1S/C23H30O5/c1-16-8-12-23(15-28-17(2)24)19(21(25)26-4)6-5-7-20(23)22(16,3)11-9-18-10-13-27-14-18/h5-7,10,13-14,16,20H,8-9,11-12,15H2,1-4H3/t16-,20-,22+,23-/m1/s1 |
| Inchi Key | SYVYRCZGWRMKCF-UCMODRJZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.48 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9260 | Baccharis flabellata | No | Very High | Saad, J. R., Davicino, J. G., & Giordano, O. S. (1988). A diterpene and flavonoids of Baccharis flabellata. Phytochemistry, 27(6), 1884–1887. https://doi.org/10.1016/0031-9422(88)80471-0 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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