General Characteristics
| NatID | 1699 |
| Common Name | NatID_1699 |
| Molecular Formula | C19H20O5 |
| Chemical Class | Furanoid lignans |
| Molecular Weight | 328.131 g/mol |
| Other names | 137172-13-5 |
Representations
| Smiles | COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)cc4)OC[C@H]23)ccc1O |
| Inchi | InChI=1S/C19H20O5/c1-22-17-8-12(4-7-16(17)21)19-15-10-23-18(14(15)9-24-19)11-2-5-13(20)6-3-11/h2-8,14-15,18-21H,9-10H2,1H3/t14-,15-,18+,19+/m0/s1 |
| Inchi Key | GDSWNXUTRVITEP-ILRDRHFLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.18 |
| TPSA | 68.15 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10419 | Mikania saltensis | No | Low | Cuenca, M. D. R., Catalan, C. A. N., Díaz, J. G., & Herz, W. (1991). Monoterpenes and Lignans from Mikania saltensis. Journal of Natural Products, 54(4), 1162–1164. https://doi.org/10.1021/np50076a047 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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