General Characteristics
| NatID | 628 |
| Common Name | guatterine |
| Molecular Formula | C19H19NO4 |
| Chemical Class | Aporphines > Hydroxy-7-aporphines |
| Molecular Weight | 325.131 g/mol |
| Other names |
Representations
| Smiles | COc1c2c3c(c4c1OCO4)-c1ccccc1[C@H](O)[C@H]3N(C)CC2 |
| Inchi | InChI=1S/C19H19NO4/c1-20-8-7-12-13-14(18-19(17(12)22-2)24-9-23-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-/m0/s1 |
| Inchi Key | IMMQQBXZSPYGID-HOTGVXAUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.67 |
| TPSA | 51.16 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9719 | Annona emarginata | No | Very High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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