General Characteristics
2D structure
NatID 608
Common Name 5′-oxo-∆3-auraptene
Molecular Formula C20H22O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 310.157 g/mol
Other names

 

Representations
Smiles C=C(C=C(C)C)/C=C(\C)CCOc1ccc2ccc(=O)oc2c1
Inchi InChI=1S/C20H22O3/c1-14(2)11-16(4)12-15(3)9-10-22-18-7-5-17-6-8-20(21)23-19(17)13-18/h5-8,11-13H,4,9-10H2,1-3H3/b15-12+
Inchi Key LJOPHMYTXUPCEL-NTCAYCPXSA-N
3D Structure

 

Calculated Properties
clogP 5.03
TPSA 39.44
HBD 0
HBA 3
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9396 Baccharis darwinii No Unknown Rodríguez, A. M., Enriz, R. D., Santagata, L. N., Jáuregui, E. A., Pestchanker, M. J., & Giordano, O. S. (1997). Structure−Cytoprotective Activity Relationship of Simple Molecules Containing an α,β-Unsaturated Carbonyl System. Journal of Medicinal Chemistry, 40(12), 1827–1834. https://doi.org/10.1021/jm960280m

 

Bioassay ID NPASS ID Target Activity type Activity