General Characteristics
2D structure
NatID 1267
Common Name NatID_1267
Molecular Formula C15H20O3
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 248.141 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C
Inchi InChI=1S/C15H20O3/c1-7-4-12(16)14-9(3)15(17)18-13(14)5-8(2)11-6-10(7)11/h5,9-14,16H,1,4,6H2,2-3H3/b8-5-/t9-,10-,11+,12-,13-,14-/m1/s1
Inchi Key HXALQVCJTOMNGA-PDGSHMEOSA-N
3D Structure

 

Calculated Properties
clogP 2.07
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9557 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2

 

Bioassay ID NPASS ID Target Activity type Activity