General Characteristics
| NatID | 1337 |
| Common Name | NatID_1337 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 358.142 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)C=C[C@]2(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1O2 |
| Inchi | InChI=1S/C20H22O6/c1-6-10(2)18(22)24-14-9-20(5)8-7-13(21)11(3)16(26-20)17-15(14)12(4)19(23)25-17/h6-8,14-17H,3-4,9H2,1-2,5H3/b10-6-/t14-,15-,16+,17+,20-/m1/s1 |
| Inchi Key | UEENBALCOGSNKE-LHAJNPLPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.20 |
| TPSA | 78.90 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9665 | Helianthus petiolaris | No | Very High | Meragelman, K. M., Espinar, L. A., & Sosa, V. E. (1998). New Sesquiterpene Lactones and Other Constituents from Helianthus petiolaris. Journal of Natural Products, 61(1), 105–107. https://doi.org/10.1021/np9701384 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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