General Characteristics
2D structure
NatID 1447
Common Name NatID_1447
Molecular Formula C15H16O5
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 276.100 g/mol
Other names 23753-57-3

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@H]12
Inchi InChI=1S/C15H16O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,9-12H,1,3-4,6H2,2H3/t9-,10+,11+,12+,15+/m1/s1
Inchi Key XASRCIGCTSZFAS-SQRMYFJTSA-N
3D Structure

 

Calculated Properties
clogP 1.28
TPSA 65.13
HBD 0
HBA 5
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10082 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