General Characteristics
| NatID | 531 |
| Common Name | retronecine |
| Molecular Formula | C8H13NO2 |
| Chemical Class | |
| Molecular Weight | 155.095 g/mol |
| Other names |
Representations
| Smiles | OCC1=CCN2CC[C@@H](O)[C@@H]12 |
| Inchi | InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1 |
| Inchi Key | HJSJELVDQOXCHO-HTQZYQBOSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.65 |
| TPSA | 43.70 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 11 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9370 | 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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