General Characteristics
| NatID | 432 |
| Common Name | Methyl 8,17-bisnor-8-oxagrindelic acid |
| Molecular Formula | C19H30O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 338.209 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@]2(OC(=O)C[C@H]3C(C)(C)CCC[C@@]32C)O1 |
| Inchi | InChI=1S/C19H30O5/c1-16(2)7-6-8-18(4)13(16)11-14(20)23-19(18)10-9-17(3,24-19)12-15(21)22-5/h13H,6-12H2,1-5H3/t13-,17-,18-,19-/m0/s1 |
| Inchi Key | GLAMGKFUSHSJAV-VKOGCVSHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.59 |
| TPSA | 61.83 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9828 | 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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