General Characteristics
| NatID | 1336 |
| Common Name | NatID_1336 |
| Molecular Formula | C20H24O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 376.152 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@H]3O[C@](C)(C=CC(=O)[C@@H]3CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C20H24O7/c1-5-10(2)18(23)25-14-8-20(4)7-6-13(22)12(9-21)16(27-20)17-15(14)11(3)19(24)26-17/h5-7,12,14-17,21H,3,8-9H2,1-2,4H3/b10-5-/t12-,14+,15+,16-,17-,20+/m0/s1 |
| Inchi Key | DMDBCXDDYFSQJT-YZBHMKTRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.26 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9664 | 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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