General Characteristics
| NatID | 1575 |
| Common Name | NatID_1575 |
| Molecular Formula | C22H28O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 436.173 g/mol |
| Other names | 380151-50-8 380151-49-5 |
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)C(C)C(C)O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C22H28O9/c1-8(9(2)23)18(26)31-19-11-5-14(25)17-21(4)12-6-22(11,17)13(7-28-19)16(30-20(21)27)15(12)29-10(3)24/h7-9,11-12,14-17,19,23,25H,5-6H2,1-4H3/t8?,9?,11-,12-,14+,15-,16+,17-,19-,21+,22-/m0/s1 |
| Inchi Key | AHSPVZOCNXATQL-VREZJOOMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.67 |
| 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 |
|---|---|---|---|---|
| 10259 | 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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