General Characteristics
| NatID | 422 |
| Common Name | Methyl-4β-Hydroxy-6-Oxo-19-Norgrindelic |
| Molecular Formula | C20H30O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 350.209 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@H]1[C@@](C)(O)CCC[C@@]12C |
| Inchi | InChI=1S/C20H30O5/c1-13-11-14(21)16-18(3,7-6-8-19(16,4)23)20(13)10-9-17(2,25-20)12-15(22)24-5/h11,16,23H,6-10,12H2,1-5H3/t16-,17+,18+,19+,20-/m1/s1 |
| Inchi Key | AEAWUZUAVVBDOI-JAZQRGJZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.94 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9639 | Grindelia chiloensis | No | Very 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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