General Characteristics
| NatID | 1267 |
| Common Name | NatID_1267 |
| Molecular Formula | C15H20O3 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C |
| Inchi | InChI=1S/C15H20O3/c1-7-4-12(16)14-9(3)15(17)18-13(14)5-8(2)11-6-10(7)11/h5,9-14,16H,1,4,6H2,2-3H3/b8-5-/t9-,10-,11+,12-,13-,14-/m1/s1 |
| Inchi Key | HXALQVCJTOMNGA-PDGSHMEOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.07 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9557 | 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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