General Characteristics
| NatID | 429 |
| Common Name | 6α-Hydroxy Grindelic Acid |
| Molecular Formula | C20H32O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 336.230 g/mol |
| Other names |
Representations
| Smiles | CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 |
| Inchi | InChI=1S/C20H32O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,14,16,21H,6-10,12H2,1-5H3,(H,22,23)/t14-,16-,18-,19-,20+/m0/s1 |
| Inchi Key | OCBYZNFGCPOXBL-MGFONVBGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.92 |
| 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 |
|---|---|---|---|---|
| 9822 | 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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