General Characteristics
| NatID | 1584 |
| Common Name | NatID_1584 |
| Molecular Formula | C27H36O11 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 536.226 g/mol |
| Other names | 380151-63-3 380151-62-2 |
Representations
| Smiles | CC(=O)OC(C)(C)CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@@H](OC(=O)C(C)C(C)O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C27H36O11/c1-11(12(2)28)22(32)37-23-14-7-17(30)21-26(6)15-8-27(14,21)16(10-34-23)20(36-24(26)33)19(15)35-18(31)9-25(4,5)38-13(3)29/h10-12,14-15,17,19-21,23,28,30H,7-9H2,1-6H3/t11?,12?,14-,15-,17+,19-,20+,21-,23-,26+,27-/m0/s1 |
| Inchi Key | QIKDZCZRRGRFRD-XNJXUIBTSA-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 |
|---|---|---|---|---|
| 10268 | 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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