General Characteristics
| NatID | 659 |
| Common Name | Methyl-7α-Hydroxy-8(17)-Dehydrogrindelate |
| Molecular Formula | C21H34O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 350.246 g/mol |
| Other names |
Representations
| Smiles | C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12C[C@@](C)(CC(=O)OC)CO2 |
| Inchi | InChI=1S/C21H34O4/c1-14-15(22)10-16-18(2,3)8-7-9-20(16,5)21(14)12-19(4,13-25-21)11-17(23)24-6/h15-16,22H,1,7-13H2,2-6H3/t15-,16+,19-,20+,21-/m1/s1 |
| Inchi Key | BOMDCVGUDZKCEB-DPDIENECSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.87 |
| TPSA | 55.76 |
| HBD | 1 |
| 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 |
|---|---|---|---|---|
| 9830 | 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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