General Characteristics
| NatID | 1148 |
| Common Name | NatID_1148 |
| Molecular Formula | C20H26O9 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 410.158 g/mol |
| Other names |
Representations
| Smiles | CCC(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 |
| Inchi | InChI=1S/C20H26O9/c1-5-15(22)27-14-9-19(4,24)20(25)7-6-18(3,29-20)8-13-16(14)12(17(23)28-13)10-26-11(2)21/h8,14,24-25H,5-7,9-10H2,1-4H3/b13-8+/t14-,18+,19+,20-/m0/s1 |
| Inchi Key | BEYJNYYINCSQJJ-JVYLMLIESA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.02 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9344 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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