General Characteristics
| NatID | 1239 |
| Common Name | NatID_1239 |
| Molecular Formula | C17H22O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 306.147 g/mol |
| Other names | 947490-89-3 |
Representations
| Smiles | C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC/C(=C\OC(C)=O)[C@H]21 |
| Inchi | InChI=1S/C17H22O5/c1-9-12-6-7-17(3)13(19)5-4-11(8-21-10(2)18)14(17)15(12)22-16(9)20/h8,12-15,19H,1,4-7H2,2-3H3/b11-8+/t12-,13-,14+,15-,17-/m0/s1 |
| Inchi Key | NZPKISDAGOXSAP-GLMUPHMASA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.10 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9521 | Mikania campanulata | No | Very High | Krautmann, M., de Riscala, E. C., Burgueño-Tapia, E., Mora-Pérez, Y., Catalán, C. A. N., & Joseph-Nathan, P. (2007). C-15-Functionalized Eudesmanolides from Mikania campanulata. Journal of Natural Products, 70(7), 1173–1179. https://doi.org/10.1021/np070154t |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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