General Characteristics
| NatID | 641 |
| Common Name | 10,6'-di-O-tert-butyldimethylsilyl-6-epi-catalpol |
| Molecular Formula | C27H50O10Si2 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 590.294 g/mol |
| Other names |
Representations
| Smiles | CC(C)(C)[Si](C)(C)OC[C@]12O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[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/C27H50O10Si2/c1-25(2,3)38(7,8)33-14-27-17-15(21(22(27)36-27)37-39(9,10)26(4,5)6)11-12-32-23(17)35-24-20(31)19(30)18(29)16(13-28)34-24/h11-12,15-24,28-31H,13-14H2,1-10H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,27-/m1/s1 |
| Inchi Key | YCEFOADVBMLNOJ-RWCRPDMGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 139.60 |
| HBD | 4 |
| HBA | 10 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9272 | 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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