General Characteristics
| NatID | 1314 |
| Common Name | NatID_1314 |
| Molecular Formula | C21H34O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 350.246 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]1O[C@]12C |
| Inchi | InChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3/t14-,15+,18-,19-,20+,21-/m0/s1 |
| Inchi Key | QANDVVHKFKLLCQ-REQHKLIJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.25 |
| TPSA | 48.06 |
| 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 |
|---|---|---|---|---|
| 9638 | 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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