General Characteristics
2D structure
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
Is eRo5 No
Aromatic Rings 8
Heavy Atoms 93
Aromatic Carbocycles 8
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 Yes

 

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