General Characteristics
| NatID | 1230 |
| Common Name | NatID_1230 |
| Molecular Formula | C19H20O6 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 344.126 g/mol |
| Other names |
Representations
| Smiles | CC(CCc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 |
| Inchi | InChI=1S/C19H20O6/c1-12(2-3-13-4-7-15(20)17(22)10-13)25-19(24)9-6-14-5-8-16(21)18(23)11-14/h4-12,20-23H,2-3H2,1H3/b9-6+ |
| Inchi Key | JUZFAKSVZZEOIL-RMKNXTFCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.09 |
| TPSA | 107.22 |
| HBD | 4 |
| HBA | 6 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9493 | Zuccagnia punctata | No | Very High | Svetaz, L., Tapia, A., López, S. N., Furlán, R. L. E., Petenatti, E., Pioli, R., Schmeda-Hirschmann, G., & Zacchino, S. A. (2004). Antifungal Chalcones and New Caffeic Acid Esters from Zuccagnia punctata Acting against Soybean Infecting Fungi. Journal of Agricultural and Food Chemistry, 52(11), 3297–3300. https://doi.org/10.1021/jf035213x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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