General Characteristics
| NatID | 658 |
| Common Name | 7α-hydroxy-8(17)-dehydrogrindelate |
| Molecular Formula | C20H32O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 336.230 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)O)CO2 |
| Inchi | InChI=1S/C20H32O4/c1-13-14(21)9-15-17(2,3)7-6-8-19(15,5)20(13)11-18(4,12-24-20)10-16(22)23/h14-15,21H,1,6-12H2,2-5H3,(H,22,23)/t14-,15+,18-,19+,20-/m1/s1 |
| Inchi Key | WYOFVHAOPXOHSZ-RNEXODBNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.78 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9823 | 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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