General Characteristics
| NatID | 1309 |
| Common Name | NatID_1309 |
| Molecular Formula | C18H22O4 |
| Chemical Class | Cinnamic acids and derivatives > Cinnamic acid esters |
| Molecular Weight | 302.152 g/mol |
| Other names |
Representations
| Smiles | CCOC(=O)/C=C/c1ccc(OC(C)=O)c(CC=C(C)C)c1 |
| Inchi | InChI=1S/C18H22O4/c1-5-21-18(20)11-8-15-7-10-17(22-14(4)19)16(12-15)9-6-13(2)3/h6-8,10-12H,5,9H2,1-4H3/b11-8+ |
| Inchi Key | JSXXZPBSBFOXKK-DHZHZOJOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.70 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9625 | 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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