General Characteristics
| NatID | 485 |
| Common Name | bacrispine |
| Molecular Formula | C20H26O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 346.178 g/mol |
| Other names | 74803-76-2 |
Representations
| Smiles | C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H26O5/c1-12-16(22)9-20-11-25-18(23)14(20)3-4-15(21)17(20)19(12,2)7-5-13-6-8-24-10-13/h3,6,8,10,12,15-17,21-22H,4-5,7,9,11H2,1-2H3/t12-,15+,16-,17-,19+,20-/m1/s1 |
| Inchi Key | RVZLDPWPUOTCAE-PUQUKBOQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 79.90 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9106 | Baccharis sagittalis | No | Very High | Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5 |
| 9752 | Baccharis crispa | No | Very High | Ceñal, J. P., Giordano, O. S., Rossomando, P. C., & Tonn, C. E. (1997). Neoclerodane Diterpenes from Baccharis crispa. Journal of Natural Products, 60(5), 490–492. https://doi.org/10.1021/np970003y |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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