General Characteristics
| NatID | 1374 |
| Common Name | NatID_1374 |
| Molecular Formula | C20H32O4 |
| Chemical Class | Prenol lipids > Retinoids |
| Molecular Weight | 336.230 g/mol |
| Other names |
Representations
| Smiles | CC1(C)CCC[C@@]2(C)[C@@H]1C[C@H]1O[C@@]1(C)[C@@]21CC[C@@](C)(CC(=O)O)O1 |
| Inchi | InChI=1S/C20H32O4/c1-16(2)7-6-8-18(4)13(16)11-14-19(5,23-14)20(18)10-9-17(3,24-20)12-15(21)22/h13-14H,6-12H2,1-5H3,(H,21,22)/t13-,14-,17+,18+,19-,20-/m1/s1 |
| Inchi Key | CMOXPNCOCAKUIY-PGTOZNMBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.16 |
| TPSA | 59.06 |
| HBD | 1 |
| 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 |
|---|---|---|---|---|
| 9824 | 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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