General Characteristics
2D structure
NatID 1249
Common Name NatID_1249
Molecular Formula C20H22O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 358.142 g/mol
Other names

 

Representations
Smiles C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)c3ccoc3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
Inchi InChI=1S/C20H22O6/c1-10-4-5-14(21)20(3)8-13(25-19(23)12-6-7-24-9-12)15-11(2)18(22)26-17(15)16(10)20/h6-7,9,13-17,21H,1-2,4-5,8H2,3H3/t13-,14-,15-,16-,17+,20+/m1/s1
Inchi Key PZMZRZKAQJRRLX-LQAKBWQZSA-N
3D Structure

 

Calculated Properties
clogP 2.64
TPSA 85.97
HBD 1
HBA 6
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9539 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