General Characteristics
| NatID | 1567 |
| Common Name | NatID_1567 |
| Molecular Formula | C25H34O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 478.220 g/mol |
| Other names | 123307-63-1 |
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)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C25H34O9/c1-6-11(2)20(28)33-17-13-8-25-12-7-15(26)19(25)24(13,5)22(29)34-18(17)14(25)10-31-21(12)32-16(27)9-23(3,4)30/h10-13,15,17-19,21,26,30H,6-9H2,1-5H3/t11?,12-,13-,15+,17-,18+,19-,21-,24+,25-/m0/s1 |
| Inchi Key | TXXCACYWKVHYIQ-OTCPMUIVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.84 |
| 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 |
|---|---|---|---|---|
| 10251 | 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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