General Characteristics
2D structure
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