General Characteristics
| NatID | 1568 |
| Common Name | NatID_1568 |
| Molecular Formula | C27H36O11 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 536.226 g/mol |
| Other names | 123307-66-4 |
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)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C27H36O11/c1-12(28)38-25(4,5)10-18(31)35-19-14-8-27-13-7-16(29)21(27)26(14,6)23(32)37-20(19)15(27)11-34-22(13)36-17(30)9-24(2,3)33/h11,13-14,16,19-22,29,33H,7-10H2,1-6H3/t13-,14-,16+,19-,20+,21-,22-,26+,27-/m0/s1 |
| Inchi Key | LPOMEPAGDXRBPU-ZTWMRNFYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| 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 |
|---|---|---|---|---|
| 10252 | 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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