General Characteristics
| NatID | 1444 |
| Common Name | NatID_1444 |
| Molecular Formula | C11H14O3 |
| Chemical Class | Phenols > Methoxyphenols |
| Molecular Weight | 194.094 g/mol |
| Other names | 6627-88-9 |
Representations
| Smiles | C=CCc1cc(OC)c(O)c(OC)c1 |
| Inchi | InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 |
| Inchi Key | FWMPKHMKIJDEMJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.14 |
| TPSA | 38.69 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10079 | Myristica fragrans | No | Low | Zacchino, S. A., & Badano, H. (1988). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro(3,4,5-trimethoxy-7-hydroxy-1’-allyl-2’, 6’-dimethoxy)-8.0.4’-neolignan, Isolated from Mace (Myristica fragrans). Journal of Natural Products, 51(6), 1261–1265. https://doi.org/10.1021/np50060a037 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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