General Characteristics
| NatID | 7 |
| Common Name | Hymenin |
| Molecular Formula | C15H18O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 262.121 g/mol |
| Other names | hymenin |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@@]21C |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1 |
| Inchi Key | LLQCRTZROWMVOL-DYDIJXKYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.39 |
| 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 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9116 | 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 |
| 9130 | Parthenium hysterophorus | No | Very High | Giordano, O. S., Guerreiro, E., Pestchanker, M. J., Guzman, J., Pastor, D., & Guardia, T. (1990). The Gastric Cytoprotective Effect of Several Sesquiterpene Lactones. Journal of Natural Products, 53(4), 803–809. https://doi.org/10.1021/np50070a004 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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