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
Is eRo5 No
Aromatic Rings 6
Heavy Atoms 76
Aromatic Carbocycles 6
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 Yes

 

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