General Characteristics
2D structure
NatID 641
Common Name 10,6'-di-O-tert-butyldimethylsilyl-6-epi-catalpol
Molecular Formula C27H50O10Si2
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 590.294 g/mol
Other names

 

Representations
Smiles CC(C)(C)[Si](C)(C)OC[C@]12O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
Inchi InChI=1S/C27H50O10Si2/c1-25(2,3)38(7,8)33-14-27-17-15(21(22(27)36-27)37-39(9,10)26(4,5)6)11-12-32-23(17)35-24-20(31)19(30)18(29)16(13-28)34-24/h11-12,15-24,28-31H,13-14H2,1-10H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,27-/m1/s1
Inchi Key YCEFOADVBMLNOJ-RWCRPDMGSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 139.60
HBD 4
HBA 10
Rotatable Bonds 8
Is eRo5 Yes
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9272 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