General Characteristics
| NatID | 624 |
| Common Name | reticulin |
| Molecular Formula | C19H23NO4 |
| Chemical Class | Isoquinolines and derivatives > Benzylisoquinolines |
| Molecular Weight | 329.163 g/mol |
| Other names | 485-19-8 |
Representations
| Smiles | COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 |
| Inchi Key | BHLYRWXGMIUIHG-HNNXBMFYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.89 |
| TPSA | 62.16 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9721 | Annona emarginata | No | Very High | 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 |
|---|---|---|---|---|
| Loading... | ||||