General Characteristics
| NatID | 1513 |
| Common Name | NatID_1513 |
| Molecular Formula | C21H24O6 |
| Chemical Class | |
| Molecular Weight | 372.157 g/mol |
| Other names | 133444-47-0 |
Representations
| Smiles | C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1 |
| Inchi | InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3/t13-,20-/m1/s1 |
| Inchi Key | RRMZKOOCNBRGQT-ZUOKHONESA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.66 |
| TPSA | 66.38 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10190 | Myristica fragrans | No | Low | Zacchino, S. A., & Badano, H. (1991). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro-(3,4-methylenedioxy-7-hydroxy-1’-allyl-3’,5’-dimethoxy)-8.0.4’-neolignan and Its Acetate, Isolated from Nutmeg (Myristica fragrans). Journal of Natural Products, 54(1), 155–160. https://doi.org/10.1021/np50073a013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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