General Characteristics
| NatID | 547 |
| Common Name | 2β-hydroxy-2,3-dihydrohelenalin |
| Molecular Formula | C15H20O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 280.131 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)C(=O)[C@@]3(C)[C@@H](O)[C@H]12 |
| Inchi | InChI=1S/C15H20O5/c1-6-4-10-11(7(2)14(19)20-10)13(18)15(3)8(6)5-9(16)12(15)17/h6,8-11,13,16,18H,2,4-5H2,1,3H3/t6-,8+,9+,10-,11-,13+,15+/m1/s1 |
| Inchi Key | WKZSMTLNPUJUTH-FKQHNVJZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.44 |
| TPSA | 83.83 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10034 | Gaillardia tontalensis | No | Unknown | Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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