General Characteristics
| NatID | 529 |
| Common Name | senecic acid |
| Molecular Formula | C10H16O5 |
| Chemical Class | Fatty Acyls > Fatty acids and conjugates |
| Molecular Weight | 216.100 g/mol |
| Other names | Necic acid |
Representations
| Smiles | C/C=C(/C[C@@H](C)[C@@](C)(O)C(=O)O)C(=O)O |
| Inchi | InChI=1S/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/b7-4-/t6-,10-/m1/s1 |
| Inchi Key | CEYWPVCZMDVGLZ-BEPFRFAYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.88 |
| TPSA | 94.83 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 15 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9372 | 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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