General Characteristics
| NatID | 293 |
| Common Name | 5-Heneicosyl-1,3-benzenediol |
| Molecular Formula | C27H48O2 |
| Chemical Class | Phenols > Benzenediols |
| Molecular Weight | 404.365 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 |
| Inchi | InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 |
| Inchi Key | BLHLKJLSYHEOGY-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 9.07 |
| TPSA | 40.46 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 20 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9955 | 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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