General Characteristics
| NatID | 676 |
| Common Name | 1,2-dihydroretrorsine |
| Molecular Formula | C18H27NO6 |
| Chemical Class | Pyrrolizidines |
| Molecular Weight | 353.184 g/mol |
| Other names | 98205-49-3 |
Representations
| Smiles | C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 |
| Inchi | InChI=1S/C18H27NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3,11,13-15,20,23H,4-10H2,1-2H3/b12-3-/t11-,13-,14-,15-,18-/m1/s1 |
| Inchi Key | MBBZARXXIIMBNI-FUARWLKKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.25 |
| TPSA | 96.30 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9038 | Senecio leucostachys | No | Unknown | Pestchanker, M. J., & Giordano, O. S. (1986). Pyrrolizidine Alkaloids from Five Senecio Species. Journal of Natural Products, 49(4), 722–723. https://doi.org/10.1021/np50046a041 |
| 9412 | Senecio subulatus | No | Very High | Pestchanker, M., Ascheri, M., & Giordano, O. (1985). Pyrrolizidine Alkaloids fromSenecio subulatusandS. glandulosus. Planta Medica, 51(02), 165–167. https://doi.org/10.1055/s-2007-969439 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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