General Characteristics
2D structure
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