General Characteristics
| NatID | 25 |
| Common Name | Dihydroniveusin B |
| Molecular Formula | C20H28O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 380.184 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)CC[C@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3 |
| Inchi | InChI=1S/C20H28O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h8,11,14-16,21,24H,3,5-7,9-10H2,1-2,4H3/t11-,14-,15-,16+,19-,20-/m1/s1 |
| Inchi Key | JTSKIMMXAAHGJK-KUBTZLGMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.62 |
| TPSA | 102.29 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9776 | 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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