General Characteristics
| 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 |
|---|---|---|---|---|
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