NatID | 1012 |
Common Name | NatID_1012 |
Molecular Formula | C15H20O4 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 264.136 g/mol |
Other names |
Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12 |
Inchi | InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 |
Inchi Key | IOUNDPHKKPZPKB-XEPQRQSNSA-N |
3D Structure |
clogP | 1.47 |
TPSA | 63.60 |
HBD | 1 |
HBA | 4 |
Rotatable Bonds | 0 |
Aromatic Rings | 0 |
Heavy Atoms | 19 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 4 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9119 | 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 |
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