General Characteristics
| NatID | 296 |
| Common Name | Embelin |
| Molecular Formula | C17H26O4 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 294.183 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O |
| Inchi | InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 |
| Inchi Key | IRSFLDGTOHBADP-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.31 |
| TPSA | 74.60 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9957 | Oxalis erythrorhiza | No | High | Feresin, G. E., Tapia, A., Sortino, M., Zacchino, S., Arias, A. R. de, Inchausti, A., Yaluff, G., Rodriguez, J., Theoduloz, C., & Schmeda-Hirschmann, G. (2003). Bioactive alkyl phenols and embelin from Oxalis erythrorhiza. Journal of Ethnopharmacology, 88(2–3), 241–247. https://doi.org/10.1016/s0378-8741(03)00258-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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