General Characteristics
| NatID | 639 |
| Common Name | 6,10,6'-tri-O-tert-butyldiphenylsilyl-6-epi-catalpol |
| Molecular Formula | C63H76O10Si3 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 1076.475 g/mol |
| Other names |
Representations
| Smiles | CC(C)(C)[Si](OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]2[C@@H]3O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1 |
| Inchi | InChI=1S/C63H76O10Si3/c1-60(2,3)74(44-28-16-10-17-29-44,45-30-18-11-19-31-45)68-42-51-53(64)54(65)55(66)59(70-51)71-58-52-50(40-41-67-58)56(73-76(62(7,8)9,48-36-24-14-25-37-48)49-38-26-15-27-39-49)57-63(52,72-57)43-69-75(61(4,5)6,46-32-20-12-21-33-46)47-34-22-13-23-35-47/h10-41,50-59,64-66H,42-43H2,1-9H3/t50-,51-,52-,53-,54+,55-,56-,57+,58+,59+,63-/m1/s1 |
| Inchi Key | TXDGNOGLGPUFKJ-LYZCLFCLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.16 |
| TPSA | 128.60 |
| HBD | 3 |
| HBA | 10 |
| Rotatable Bonds | 16 |
| Aromatic Rings | 6 |
| Heavy Atoms | 76 |
| Aromatic Carbocycles | 6 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9283 | 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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