General Characteristics
| NatID | 1312 |
| Common Name | NatID_1312 |
| Molecular Formula | C21H26O4 |
| Chemical Class | Cinnamic acids and derivatives > Cinnamic acids |
| Molecular Weight | 342.183 g/mol |
| Other names |
Representations
| Smiles | CC(=O)Oc1c(CC=C(C)C)cc(/C=C/C(=O)O)cc1CC=C(C)C |
| Inchi | InChI=1S/C21H26O4/c1-14(2)6-9-18-12-17(8-11-20(23)24)13-19(10-7-15(3)4)21(18)25-16(5)22/h6-8,11-13H,9-10H2,1-5H3,(H,23,24)/b11-8+ |
| Inchi Key | YIJFXHBHKCTAET-DHZHZOJOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.73 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9631 | 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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