General Characteristics
| NatID | 1256 |
| Common Name | NatID_1256 |
| Molecular Formula | C20H26O6 |
| Chemical Class | Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| Molecular Weight | 362.173 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C |
| Inchi | InChI=1S/C20H26O6/c1-10-6-16-18(12(3)19(23)25-16)17(7-11(2)15-8-14(10)15)26-20(24)13(9-22)4-5-21/h4,6,12,14-18,21-22H,2,5,7-9H2,1,3H3/b10-6-,13-4+/t12-,14+,15-,16-,17-,18+/m1/s1 |
| Inchi Key | UTGJUGKMVUPHSS-YHFCKLIISA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.53 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9546 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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