General Characteristics
| NatID | 530 |
| Common Name | Uspallatinecine |
| Molecular Formula | C8H13NO3 |
| Chemical Class | |
| Molecular Weight | 171.090 g/mol |
| Other names |
Representations
| Smiles | OCC1=CCN2C[C@H](O)[C@@H](O)[C@@H]12 |
| Inchi | InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7+,8+/m0/s1 |
| Inchi Key | VMWCRDCGNVMCGJ-XLPZGREQSA-N |
| 3D Structure |
Calculated Properties
| clogP | -1.68 |
| TPSA | 63.93 |
| HBD | 3 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 12 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9374 | 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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