General Characteristics
| NatID | 1755 |
| Common Name | NatID_1755 |
| Molecular Formula | C13H17BrO4 |
| Chemical Class | Benzene and substituted derivatives > Benzyloxycarbonyls |
| Molecular Weight | 316.031 g/mol |
| Other names | 156663-48-8 |
Representations
| Smiles | COc1ccc([C@@H](OC(C)=O)[C@@H](C)Br)cc1OC |
| Inchi | InChI=1S/C13H17BrO4/c1-8(14)13(18-9(2)15)10-5-6-11(16-3)12(7-10)17-4/h5-8,13H,1-4H3/t8-,13+/m1/s1 |
| Inchi Key | SSWAQOLPLMVXLZ-OQPBUACISA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.09 |
| TPSA | 44.76 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10479 | 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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