General Characteristics
2D structure
NatID 1258
Common Name NatID_1258
Molecular Formula C22H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 402.168 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12
Inchi InChI=1S/C22H26O7/c1-11-7-18-20(13(3)21(25)28-18)19(8-12(2)17-9-16(11)17)29-22(26)15(10-23)5-6-27-14(4)24/h5,7,16-20,23H,2-3,6,8-10H2,1,4H3/b11-7-,15-5+/t16-,17+,18+,19+,20-/m0/s1
Inchi Key HTMVQXPNNUTBQR-LODCZOSUSA-N
3D Structure

 

Calculated Properties
clogP 2.02
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9548 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