General Characteristics
| NatID | 1754 |
| Common Name | NatID_1754 |
| Molecular Formula | C11H15BrO3 |
| Chemical Class | Benzene and substituted derivatives > Methoxybenzenes |
| Molecular Weight | 274.020 g/mol |
| Other names | 156767-65-6 156663-47-7 |
Representations
| Smiles | COc1ccc([C@H](O)[C@H](C)Br)cc1OC |
| Inchi | InChI=1S/C11H15BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11,13H,1-3H3/t7-,11+/m0/s1 |
| Inchi Key | SPFXCJOKSNXTEG-WRWORJQWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.52 |
| TPSA | 38.69 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 15 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10478 | Virola surinamensis | No | Low | Zacchino, S. A. (1994). Enantioselective Route to Threo 8.0.4’-Type Neolignans: Synthesis of (-)-Virolin. Journal of Natural Products, 57(4), 446–451. https://doi.org/10.1021/np50106a002 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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