General Characteristics
| NatID | 487 |
| Common Name | bacrilactone |
| Molecular Formula | C20H26O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 362.173 g/mol |
| Other names | 188831-06-3 |
Representations
| Smiles | C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=CCOC1=O |
| Inchi | InChI=1S/C20H26O6/c1-11-15(22)9-20-10-26-18(24)13(20)3-4-14(21)16(20)19(11,2)7-5-12-6-8-25-17(12)23/h3,6,11,14-16,21-22H,4-5,7-10H2,1-2H3/t11-,14+,15-,16-,19+,20-/m1/s1 |
| Inchi Key | IGDQPUUEAFSFMX-GYDJTEOTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.51 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9108 | 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 |
| 9751 | 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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