General Characteristics
| NatID | 1263 |
| Common Name | NatID_1263 |
| Molecular Formula | C20H20O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 372.121 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(=O)C1=C1C=C[C@](C)(O)[C@@H]12 |
| Inchi | InChI=1S/C20H20O7/c1-5-8(2)17(21)26-15-11-9(3)18(22)25-14(11)13-10(6-7-20(13,4)24)12-16(15)27-19(12)23/h5-7,11,13-16,24H,3H2,1-2,4H3/b8-5+/t11-,13-,14-,15-,16+,20-/m0/s1 |
| Inchi Key | NSRYHZRTEZKUPE-HZHCAYKVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.13 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9553 | 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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