General Characteristics
| NatID | 1572 |
| Common Name | NatID_1572 |
| Molecular Formula | C22H28O9 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 436.173 g/mol |
| Other names | 379725-91-4 |
Representations
| Smiles | CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C22H28O9/c1-9(23)29-15-11-6-22-10-5-13(24)17(22)21(11,4)19(26)31-16(15)12(22)8-28-18(10)30-14(25)7-20(2,3)27/h8,10-11,13,15-18,24,27H,5-7H2,1-4H3/t10-,11-,13+,15-,16+,17-,18-,21+,22-/m0/s1 |
| Inchi Key | HIDSKEIMSAUSKT-VRISSCDISA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.81 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10256 | Trixis pallida | No | Low | Kotowicz, C., Hernández, L. R., Cerda-García-Rojas, C. M., Villecco, M. B., Catalán, C. A. N., & Joseph-Nathan, P. (2001). Absolute Configuration of Trixanolides from Trixis pallida. Journal of Natural Products, 64(10), 1326–1331. https://doi.org/10.1021/np010191z |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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