General Characteristics
2D structure
NatID 1448
Common Name NatID_1448
Molecular Formula C15H16O6
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 292.095 g/mol
Other names 23758-04-5

 

Representations
Smiles CC1C(=O)OC2CC3(C)OC3C3OC3C3=CC(OC3=O)C21
Inchi InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3
Inchi Key UOQXZMNXWXQCJU-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 0.34
TPSA 77.66
HBD 0
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 21
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10083 Mikania micrantha No Low Cuenca, M. D. R., Bardon, A., Catalan, C. A. N., & Kokke, W. C. M. C. (1988). Sesquiterpene Lactones from Mikania micrantha. Journal of Natural Products, 51(3), 625–626. https://doi.org/10.1021/np50057a040

 

Bioassay ID NPASS ID Target Activity type Activity