General Characteristics
| NatID | 168 |
| Common Name | (3S,5R,6S,10R)-3-(3-Furanyl)-6-(3-Hydroxypropyl)-7-(1-Methylethylidene)-10-Methyl-2-Oxaspiro[4.5]Decane-1-One |
| Molecular Formula | C20H28O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 332.199 g/mol |
| Other names |
Representations
| Smiles | CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCCO |
| Inchi | InChI=1S/C20H28O4/c1-13(2)16-7-6-14(3)20(17(16)5-4-9-21)11-18(24-19(20)22)15-8-10-23-12-15/h8,10,12,14,17-18,21H,4-7,9,11H2,1-3H3/t14-,17+,18+,20-/m1/s1 |
| Inchi Key | YFXSGYVMBQHZCY-QBMUGXQSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.41 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9356 | Nardophyllum bryoides | No | Very High | Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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