General Characteristics
| NatID | 1586 |
| Common Name | NatID_1586 |
| Molecular Formula | C34H37F3O12 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 694.224 g/mol |
| Other names | 380151-65-5 |
Representations
| Smiles | CO[C@@](C(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)C(C)C(C)OC(C)=O)OC=C3[C@H]4OC(=O)[C@]5(C)[C@@H](C[C@@]32[C@@H]15)[C@@H]4OC(C)=O)(c1ccccc1)C(F)(F)F |
| Inchi | InChI=1S/C34H37F3O12/c1-15(16(2)45-17(3)38)27(40)49-28-20-12-23(47-30(42)33(43-6,34(35,36)37)19-10-8-7-9-11-19)26-31(5)21-13-32(20,26)22(14-44-28)25(48-29(31)41)24(21)46-18(4)39/h7-11,14-16,20-21,23-26,28H,12-13H2,1-6H3/t15?,16?,20-,21-,23+,24-,25+,26-,28-,31+,32-,33+/m0/s1 |
| Inchi Key | YMFCRBALFOFSDP-MYCOJCSLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.89 |
| TPSA | 149.96 |
| HBD | 0 |
| HBA | 12 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 1 |
| Heavy Atoms | 49 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10270 | 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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