General Characteristics
| NatID | 642 |
| Common Name | 6,10,6'-tri-O-Tert-butyldimethylsilyl-6-epi-catalpol |
| Molecular Formula | C33H64O10Si3 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 704.381 g/mol |
| Other names |
Representations
| Smiles | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O |
| Inchi | InChI=1S/C33H64O10Si3/c1-30(2,3)44(10,11)38-18-21-23(34)24(35)25(36)29(40-21)41-28-22-20(16-17-37-28)26(43-46(14,15)32(7,8)9)27-33(22,42-27)19-39-45(12,13)31(4,5)6/h16-17,20-29,34-36H,18-19H2,1-15H3/t20-,21-,22-,23-,24+,25-,26-,27+,28+,29+,33-/m1/s1 |
| Inchi Key | XFHAJZXNMCBCLZ-FGJPGFQWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.50 |
| TPSA | 128.60 |
| HBD | 3 |
| HBA | 10 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9276 | 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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