General Characteristics
2D structure
NatID 637
Common Name 10-O-acetyl-6-epi-catalpol
Molecular Formula C17H24O11
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 404.132 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@]12O[C@H]1[C@H](O)[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/C17H24O11/c1-6(19)25-5-17-9-7(10(20)14(17)28-17)2-3-24-15(9)27-16-13(23)12(22)11(21)8(4-18)26-16/h2-3,7-16,18,20-23H,4-5H2,1H3/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16+,17-/m1/s1
Inchi Key YOOQXBIEVFLKNS-NQSZKFQGSA-N
3D Structure

 

Calculated Properties
clogP -3.02
TPSA 167.67
HBD 5
HBA 11
Rotatable Bonds 5
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9271 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