NatID | 1015 |
Common Name | NatID_1015 |
Molecular Formula | C17H20O5 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 304.131 g/mol |
Other names |
Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 |
Inchi | InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5,8,12,14-15H,2,6-7H2,1,3-4H3/t8-,12-,14-,15+,17+/m1/s1 |
Inchi Key | YUHGCHCTADWTAC-LAIRZBGTSA-N |
3D Structure |
clogP | 1.96 |
TPSA | 69.67 |
HBD | 0 |
HBA | 5 |
Rotatable Bonds | 1 |
Aromatic Rings | 0 |
Heavy Atoms | 22 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 5 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9122 | 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 |
---|---|---|---|---|
Loading... |