General Characteristics
| NatID | 425 |
| Common Name | 4α-Carboxygrindelic Acid |
| Molecular Formula | C20H30O5 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 350.209 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@]12CC[C@@](C)(CC(=O)O)O2 |
| Inchi | InChI=1S/C20H30O5/c1-13-6-7-14-18(3,16(23)24)8-5-9-19(14,4)20(13)11-10-17(2,25-20)12-15(21)22/h6,14H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)/t14-,17-,18+,19-,20+/m0/s1 |
| Inchi Key | KPFMUHQQIIEYKL-LXPIXPORSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.02 |
| TPSA | 83.83 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9819 | 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 |
|---|