General Characteristics
| NatID | 625 |
| Common Name | anonaine |
| Molecular Formula | C17H15NO2 |
| Chemical Class | Aporphines |
| Molecular Weight | 265.110 g/mol |
| Other names | 1862-41-5 |
Representations
| Smiles | c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4 |
| Inchi | InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1 |
| Inchi Key | VZTUKBKUWSHDFM-CYBMUJFWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.83 |
| TPSA | 30.49 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10124 | Annona emarginata | No | Low | Nieto, M. (1986). Alkaloids from Rollinia emarginata. Journal of Natural Products, 49(4), 717–717. https://doi.org/10.1021/np50046a037 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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