General Characteristics
| NatID | 204 |
| Common Name | trans-Ferulic acid O-hexan-3-onyl-ether,3-Methoxy-4-(3-Oxohexyloxy)Benzeneacrylic Acid |
| Molecular Formula | C16H20O5 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 292.131 g/mol |
| Other names |
Representations
| Smiles | CCCC(=O)CCOc1ccc(C=CC(=O)O)cc1OC |
| Inchi | InChI=1S/C16H20O5/c1-3-4-13(17)9-10-21-14-7-5-12(6-8-16(18)19)11-15(14)20-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19) |
| Inchi Key | SNLLNWNLKJEPMG-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.93 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 1 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9629 | Baccharis grisebachii | No | Very High | Feresin, G. E., Tapia, A., Gimenez, A., Ravelo, A. G., Zacchino, S., Sortino, M., & Schmeda-Hirschmann, G. (2003). Constituents of the Argentinian medicinal plant Baccharis grisebachii and their antimicrobial activity. Journal of Ethnopharmacology, 89(1), 73–80. https://doi.org/10.1016/s0378-8741(03)00259-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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