General Characteristics
| NatID | 640 |
| Common Name | 6,10,3',6'-tetraO-tert-butyldiphenylsilyl-6-epi-catalpol |
| Molecular Formula | C79H94O10Si4 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 1314.592 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[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O)(c1ccccc1)c1ccccc1 |
| Inchi | InChI=1S/C79H94O10Si4/c1-75(2,3)90(57-37-21-13-22-38-57,58-39-23-14-24-40-58)83-55-66-68(80)71(89-93(78(10,11)12,63-49-33-19-34-50-63)64-51-35-20-36-52-64)69(81)74(85-66)86-73-67-65(53-54-82-73)70(88-92(77(7,8)9,61-45-29-17-30-46-61)62-47-31-18-32-48-62)72-79(67,87-72)56-84-91(76(4,5)6,59-41-25-15-26-42-59)60-43-27-16-28-44-60/h13-54,65-74,80-81H,55-56H2,1-12H3/t65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,79-/m1/s1 |
| Inchi Key | ZTOGPYDDOFFZDR-GKPOSEJTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.75 |
| TPSA | 117.60 |
| HBD | 2 |
| HBA | 10 |
| Rotatable Bonds | 20 |
| Aromatic Rings | 8 |
| Heavy Atoms | 93 |
| Aromatic Carbocycles | 8 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9275 | 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 |
|---|---|---|---|---|
| Loading... | ||||