General Characteristics
2D structure
NatID 1017
Common Name NatID_1017
Molecular Formula C19H22O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 362.137 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O)[C@H]12
Inchi InChI=1S/C19H22O7/c1-9-8-12-16(10(2)18(24)25-12)17(26-15(23)7-6-14(21)22)19(3)11(9)4-5-13(19)20/h4-5,9,11-12,16-17H,2,6-8H2,1,3H3,(H,21,22)/t9-,11+,12-,16-,17+,19+/m1/s1
Inchi Key UATJWTARGDWJDQ-JBWTTYSVSA-N
3D Structure

 

Calculated Properties
clogP 1.66
TPSA 106.97
HBD 1
HBA 6
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9124 Artemisia douglasiana No Very High Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013

 

Bioassay ID NPASS ID Target Activity type Activity