General Characteristics
| NatID | 608 |
| Common Name | 5′-oxo-∆3-auraptene |
| Molecular Formula | C20H22O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 310.157 g/mol |
| Other names |
Representations
| Smiles | C=C(C=C(C)C)/C=C(\C)CCOc1ccc2ccc(=O)oc2c1 |
| Inchi | InChI=1S/C20H22O3/c1-14(2)11-16(4)12-15(3)9-10-22-18-7-5-17-6-8-20(21)23-19(17)13-18/h5-8,11-13H,4,9-10H2,1-3H3/b15-12+ |
| Inchi Key | LJOPHMYTXUPCEL-NTCAYCPXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.03 |
| TPSA | 39.44 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9396 | Baccharis darwinii | No | Unknown | Rodríguez, A. M., Enriz, R. D., Santagata, L. N., Jáuregui, E. A., Pestchanker, M. J., & Giordano, O. S. (1997). Structure−Cytoprotective Activity Relationship of Simple Molecules Containing an α,β-Unsaturated Carbonyl System. Journal of Medicinal Chemistry, 40(12), 1827–1834. https://doi.org/10.1021/jm960280m |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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