General Characteristics
| NatID | 1580 |
| Common Name | NatID_1580 |
| Molecular Formula | C27H36O10 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 520.231 g/mol |
| Other names | 380151-56-4 |
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)OC(C)=O)[C@@H]1C[C@@H](O)[C@H]43 |
| Inchi | InChI=1S/C27H36O10/c1-7-11(2)22(30)35-19-16-9-27-15-8-18(29)21(27)26(16,6)25(32)36-20(19)17(27)10-33-24(15)37-23(31)12(3)13(4)34-14(5)28/h10-13,15-16,18-21,24,29H,7-9H2,1-6H3/t11?,12?,13?,15-,16-,18+,19-,20+,21-,24-,26+,27-/m0/s1 |
| Inchi Key | WHLRUXFYZDRBPH-FQNRDVSHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.26 |
| TPSA | 134.66 |
| HBD | 1 |
| HBA | 10 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10264 | 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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