General Characteristics
| NatID | 1464 |
| Common Name | NatID_1464 |
| Molecular Formula | C22H26O8 |
| Chemical Class | Furanoid lignans |
| Molecular Weight | 418.163 g/mol |
| Other names | 21453-69-0 |
Representations
| Smiles | COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(OC)c1O |
| Inchi | InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 |
| Inchi Key | KOWMJRJXZMEZLD-HCIHMXRSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.21 |
| TPSA | 95.84 |
| HBD | 2 |
| HBA | 8 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10100 | Ophryosporus piquerioides | No | Low | Sigstad, E., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Sesquiterpene Lactones, Chromans, and Other Constituents of Ophryosporus piquerioides. Journal of Natural Products, 55(8), 1155–1156. https://doi.org/10.1021/np50086a022 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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