General Characteristics
| NatID | 497 |
| Common Name | NatID_497 |
| Molecular Formula | C22H28O5 |
| Chemical Class | Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| Molecular Weight | 372.194 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC/C1=C(C(=O)O)\C=C/C=C/[C@@](C)(CCc2ccoc2)[C@H](C)CC1 |
| Inchi | InChI=1S/C22H28O5/c1-16-7-8-19(15-27-17(2)23)20(21(24)25)6-4-5-11-22(16,3)12-9-18-10-13-26-14-18/h4-6,10-11,13-14,16H,7-9,12,15H2,1-3H3,(H,24,25)/b6-4-,11-5+,20-19+/t16-,22+/m1/s1 |
| Inchi Key | LLUXACMGLPHSNY-FYDCQNTESA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.71 |
| TPSA | 76.74 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9258 | Baccharis flabellata | No | Very High | Saad, J. R., Davicino, J. G., & Giordano, O. S. (1988). A diterpene and flavonoids of Baccharis flabellata. Phytochemistry, 27(6), 1884–1887. https://doi.org/10.1016/0031-9422(88)80471-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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