General Characteristics
| NatID | 1450 |
| Common Name | NatID_1450 |
| Molecular Formula | C17H20O7 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 336.121 g/mol |
| Other names | 23758-17-0 |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@@H]2O[C@@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 |
| Inchi | InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10-,11-,12+,13+,14+,17+/m1/s1 |
| Inchi Key | ALQWQVLQHXAWBI-KUNSJSANSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.90 |
| TPSA | 91.43 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10085 | Mikania micrantha | No | Low | Cuenca, M. D. R., Bardon, A., Catalan, C. A. N., & Kokke, W. C. M. C. (1988). Sesquiterpene Lactones from Mikania micrantha. Journal of Natural Products, 51(3), 625–626. https://doi.org/10.1021/np50057a040 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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