General Characteristics
2D structure
NatID 1445
Common Name NatID_1445
Molecular Formula C15H14O5
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 274.084 g/mol
Other names 114742-71-1

 

Representations
Smiles C=C1C(=O)OC2CC3(C)OC3C=CC3=CC(OC3=O)C12
Inchi InChI=1S/C15H14O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h3-5,9-12H,1,6H2,2H3
Inchi Key DRUYMRSAKYIRAE-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.05
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
10080 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