General Characteristics
| NatID | 1485 |
| Common Name | NatID_1485 |
| Molecular Formula | C17H17NO2 |
| Chemical Class | Aporphines |
| Molecular Weight | 267.126 g/mol |
| Other names | 6871-21-2 |
Representations
| Smiles | COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2 |
| Inchi | InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 |
| Inchi Key | NBDNEUOVIJYCGZ-CYBMUJFWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.81 |
| TPSA | 41.49 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10125 | 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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