General Characteristics
| NatID | 637 |
| Common Name | 10-O-acetyl-6-epi-catalpol |
| Molecular Formula | C17H24O11 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 404.132 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@]12O[C@H]1[C@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 |
| Inchi | InChI=1S/C17H24O11/c1-6(19)25-5-17-9-7(10(20)14(17)28-17)2-3-24-15(9)27-16-13(23)12(22)11(21)8(4-18)26-16/h2-3,7-16,18,20-23H,4-5H2,1H3/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16+,17-/m1/s1 |
| Inchi Key | YOOQXBIEVFLKNS-NQSZKFQGSA-N |
| 3D Structure |
Calculated Properties
| clogP | -3.02 |
| TPSA | 167.67 |
| HBD | 5 |
| HBA | 11 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9271 | Buddleja cordobensis | No | Very High | Garro, H. A., García, C., Martín, V. S., Tonn, C. E., & Pungitore, C. R. (2015). A new iridoid, verbascoside and derivatives with inhibitory activity against Taq DNA polymerase. Bioorganic & Medicinal Chemistry Letters, 25(4), 914–918. https://doi.org/10.1016/j.bmcl.2014.12.052 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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