General Characteristics
| NatID | 169 |
| Common Name | (3R,5S,2'R,6'R)-5-(3-Furyl)-2',5',5'-Trimethyl-6'-Hydroxy-4,5,3',4',5',6',7',8'-Octahydrospiro[Furan-3(2H),1'(2'H)-Naphthalene]-2-One |
| Molecular Formula | C20H26O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 330.183 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CCC2=C(CC[C@@H](O)C2(C)C)[C@@]12C[C@@H](c1ccoc1)OC2=O |
| Inchi | InChI=1S/C20H26O4/c1-12-4-5-14-15(6-7-17(21)19(14,2)3)20(12)10-16(24-18(20)22)13-8-9-23-11-13/h8-9,11-12,16-17,21H,4-7,10H2,1-3H3/t12-,16+,17-,20-/m1/s1 |
| Inchi Key | CNPSEJMTSGFDJT-RXDRHKEWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.16 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9355 | 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... | ||||