General Characteristics
2D structure
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