General Characteristics
| NatID | 1250 |
| Common Name | NatID_1250 |
| Molecular Formula | C21H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 390.168 g/mol |
| Other names |
Representations
| Smiles | C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)C3=CC(OC)OC3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 |
| Inchi | InChI=1S/C21H26O7/c1-10-5-6-14(22)21(3)8-13(16-11(2)19(23)28-18(16)17(10)21)27-20(24)12-7-15(25-4)26-9-12/h7,13-18,22H,1-2,5-6,8-9H2,3-4H3/t13-,14-,15?,16-,17-,18+,21+/m1/s1 |
| Inchi Key | QSPNDNWVTJMNRO-APFYJYLBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.66 |
| TPSA | 91.29 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9540 | 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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