General Characteristics
| NatID | 1022 |
| Common Name | NatID_1022 |
| Molecular Formula | C20H24O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 344.162 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 |
| Inchi | InChI=1S/C20H24O5/c1-6-9(2)19(22)24-15-7-10(3)13-8-14(21)11(4)16(13)18-17(15)12(5)20(23)25-18/h6,13-18,21H,3-5,7-8H2,1-2H3/b9-6-/t13-,14-,15-,16-,17+,18+/m0/s1 |
| Inchi Key | SDRJABGPZHYDOV-WPSQCNNFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.48 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9134 | Helenium uniflorum | 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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