General Characteristics
| NatID | 1571 |
| Common Name | NatID_1571 |
| Molecular Formula | C27H36O11 |
| Chemical Class | Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| Molecular Weight | 536.226 g/mol |
| Other names | 123330-13-2 |
Representations
| Smiles | CC(=O)OC(C)C(C)C(=O)OC1C2OC(=O)C3(C)C1CC14C2=COC(OC(=O)CC(C)(C)O)C1CC(O)C34 |
| Inchi | InChI=1S/C27H36O11/c1-11(12(2)35-13(3)28)22(31)37-19-15-8-27-14-7-17(29)21(27)26(15,6)24(32)38-20(19)16(27)10-34-23(14)36-18(30)9-25(4,5)33/h10-12,14-15,17,19-21,23,29,33H,7-9H2,1-6H3 |
| Inchi Key | VTJDQCOBISUPSR-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.38 |
| TPSA | 154.89 |
| HBD | 2 |
| HBA | 11 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10255 | 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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