General Characteristics
| NatID | 1101 |
| Common Name | NatID_1101 |
| Molecular Formula | C20H26O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 330.183 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CC[C@@]2(CO)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H26O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h3-5,8,11-12,14,17,21H,6-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1 |
| Inchi Key | XLOARMGSPCGDKT-SIKIZQCASA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.82 |
| TPSA | 70.67 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9259 | 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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