General Characteristics
| NatID | 426 |
| Common Name | Methyl 4α-Carbomethoxigrindelate |
| Molecular Formula | C21H32O5 |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 364.225 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O |
| Inchi | InChI=1S/C21H32O5/c1-14-7-8-15-19(3,17(23)24)9-6-10-20(15,4)21(14)12-11-18(2,26-21)13-16(22)25-5/h7,15H,6,8-13H2,1-5H3,(H,23,24)/t15-,18-,19+,20-,21+/m0/s1 |
| Inchi Key | ISVWPGMPSZIZPV-FARZLIQASA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.10 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9636 | 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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