General Characteristics
| NatID | 431 |
| Common Name | 8,17-bisnor-8-oxagrindelic acid |
| Molecular Formula | C18H28O5 |
| Chemical Class | Benzopyrans |
| Molecular Weight | 324.194 g/mol |
| Other names |
Representations
| Smiles | CC1(C)CCC[C@@]2(C)[C@H]1CC(=O)O[C@]21CC[C@@](C)(CC(=O)O)O1 |
| Inchi | InChI=1S/C18H28O5/c1-15(2)6-5-7-17(4)12(15)10-14(21)22-18(17)9-8-16(3,23-18)11-13(19)20/h12H,5-11H2,1-4H3,(H,19,20)/t12-,16-,17-,18-/m0/s1 |
| Inchi Key | DCLCKUFBVFESAH-JUKXBJQTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.51 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9826 | Grindelia chiloensis | No | High | de los A. Mesurado, M., Arias Cassará, M. L., Misico, R., Bardón, A., Ybarra, M. I., & Cartagena, E. (2017). A New Depigmenting-Antifungal Methylated Grindelane from Grindelia chiloensis. Chemistry & Biodiversity, 14(5), e1600426. Portico. https://doi.org/10.1002/cbdv.201600426 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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