General Characteristics
2D structure
NatID 1446
Common Name NatID_1446
Molecular Formula C15H14O6
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 290.079 g/mol
Other names 17928-61-9

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@H]12
Inchi InChI=1S/C15H14O6/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/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1
Inchi Key JRZGAAFGODYEEA-ATNXOXLHSA-N
3D Structure

 

Calculated Properties
clogP 0.26
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
10081 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