General Characteristics
| NatID | 1577 |
| Common Name | NatID_1577 |
| Molecular Formula | C25H34O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 478.220 g/mol |
| Other names | 380151-61-1 380151-52-0 |
Representations
| Smiles | CCC(C)C(=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/C25H34O9/c1-6-10(2)20(28)32-17-14-8-25-13-7-16(27)19(25)24(14,5)23(30)33-18(17)15(25)9-31-22(13)34-21(29)11(3)12(4)26/h9-14,16-19,22,26-27H,6-8H2,1-5H3/t10?,11?,12?,13-,14-,16+,17-,18+,19-,22-,24+,25-/m0/s1 |
| Inchi Key | AEMNOUFSJNXGFJ-OEWFDCKDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.69 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10261 | 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 |
|---|---|---|---|---|
| Loading... | ||||