General Characteristics
| NatID | 479 |
| Common Name | Methyl 3-[(3S,5R,6S,10R)-3-(furan-3-yl)-10-methyl-1-oxo-7-propan-2-ylidene-2-oxaspiro[4.5]decan-6-yl]propanoate |
| Molecular Formula | C21H28O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 360.194 g/mol |
| Other names |
Representations
| Smiles | COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H](C)[C@]12C[C@@H](c1ccoc1)OC2=O |
| Inchi | InChI=1S/C21H28O5/c1-13(2)16-6-5-14(3)21(17(16)7-8-19(22)24-4)11-18(26-20(21)23)15-9-10-25-12-15/h9-10,12,14,17-18H,5-8,11H2,1-4H3/t14-,17+,18+,21-/m1/s1 |
| Inchi Key | GSXRUACJVUTUCK-BBTHKVSRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.59 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9359 | 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 |
|---|---|---|---|---|
| Loading... | ||||