General Characteristics
| NatID | 275 |
| Common Name | Uspallatine |
| Molecular Formula | C18H25NO6 |
| Chemical Class | |
| Molecular Weight | 351.168 g/mol |
| Other names |
Representations
| Smiles | CC=C1C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@H](O)[C@@H](OC1=O)[C@@H]23 |
| Inchi | InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/t10-,13-,14+,15+,18+/m0/s1 |
| Inchi Key | NPYPUYCITBTPSF-GBCNLWKTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.16 |
| TPSA | 96.30 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9369 | Senecio uspallatensis | No | Very High | Pestchanker, M. J., Ascheri, M. S., & Giordano, O. S. (1985). Uspallatine, a pyrrolizidine alkaloid from senecio uspallatensis. Phytochemistry, 24(7), 1622–1624. https://doi.org/10.1016/s0031-9422(00)81085-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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