General Characteristics
| NatID | 21 |
| Common Name | clerod-14-ene-3α,4β,13ε-triol |
| Molecular Formula | C20H36O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 324.266 g/mol |
| Other names |
Representations
| Smiles | C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O |
| Inchi | InChI=1S/C20H36O3/c1-7-17(3,22)12-13-18(4)14(2)10-11-19(5)15(18)8-9-16(21)20(19,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16-,17-,18+,19-,20+/m1/s1 |
| Inchi Key | BBYQYMNXQRGCRE-PDKYLHCFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.67 |
| TPSA | 60.69 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9782 | Aldama tucumanensis | No | High | Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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