General Characteristics
2D structure
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