General Characteristics
| NatID | 1123 |
| Common Name | NatID_1123 |
| Molecular Formula | C20H26O7 |
| Chemical Class | Fatty Acyls > Fatty acid esters |
| Molecular Weight | 378.168 g/mol |
| Other names |
Representations
| Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2 |
| Inchi | InChI=1S/C20H26O7/c1-5-11(2)17(22)25-14-8-12(3)20(24)7-6-19(4,27-20)9-15-16(14)13(10-21)18(23)26-15/h5,9,12,14,21,24H,6-8,10H2,1-4H3/b11-5+,15-9+/t12-,14+,19-,20+/m1/s1 |
| Inchi Key | TVCSPTBQHQMYOG-BFWKSYKFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.89 |
| TPSA | 102.29 |
| HBD | 2 |
| 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 |
|---|---|---|---|---|
| 9306 | Vernonanthura pinguis | No | Unknown | Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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