General Characteristics
| NatID | 1231 |
| Common Name | NatID_1231 |
| Molecular Formula | C19H20O5 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 328.131 g/mol |
| Other names |
Representations
| Smiles | CC(CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)c(O)c1 |
| Inchi | InChI=1S/C19H20O5/c1-13(2-3-14-4-8-16(20)9-5-14)24-19(23)11-7-15-6-10-17(21)18(22)12-15/h4-13,20-22H,2-3H2,1H3/b11-7+ |
| Inchi Key | SLQHWTMMMMIIMN-YRNVUSSQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.38 |
| TPSA | 86.99 |
| HBD | 3 |
| HBA | 5 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9494 | 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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