General Characteristics
| NatID | 434 |
| Common Name | Methyl Strictanoate |
| Molecular Formula | C21H34O5 |
| Chemical Class | Isobenzofurans |
| Molecular Weight | 366.241 g/mol |
| Other names |
Representations
| Smiles | COC(=O)C[C@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1 |
| Inchi | InChI=1S/C21H34O5/c1-14(22)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19+,20+,21+/m1/s1 |
| Inchi Key | LBNHFUDEOMZNBR-ONKRVSLGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.03 |
| TPSA | 61.83 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9829 | 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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