General Characteristics
2D structure
NatID 1252
Common Name NatID_1252
Molecular Formula C21H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 372.157 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)C2=CC(OC)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12
Inchi InChI=1S/C21H24O6/c1-10-5-16-19(12(3)20(22)26-16)17(6-11(2)15-8-14(10)15)27-21(23)13-7-18(24-4)25-9-13/h5,7,14-19H,2-3,6,8-9H2,1,4H3/b10-5-/t14-,15+,16+,17+,18?,19-/m0/s1
Inchi Key XFPZGEOIWPLKLK-SUHGNQEBSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 71.06
HBD 0
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9542 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