General Characteristics
| NatID | 420 |
| Common Name | Methyl 6-Oxogrindelic acid |
| Molecular Formula | C21H32O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 348.230 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@H]1C(C)(C)CCC[C@@]12C |
| Inchi | InChI=1S/C21H32O4/c1-14-12-15(22)17-18(2,3)8-7-9-20(17,5)21(14)11-10-19(4,25-21)13-16(23)24-6/h12,17H,7-11,13H2,1-6H3/t17-,19-,20-,21+/m0/s1 |
| Inchi Key | KUBAOQBRCXDAHO-ZIBCJSCZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.22 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9827 | 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 |
|---|---|---|---|---|
| Loading... | ||||