General Characteristics
2D structure
NatID 703
Common Name 6-epi-catalpol
Molecular Formula C15H22O10
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 362.121 g/mol
Other names

 

Representations
Smiles OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O
Inchi InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8-,9-,10+,11-,12+,13+,14+,15-/m1/s1
Inchi Key LHDWRKICQLTVDL-QXJSOWLYSA-N
3D Structure

 

Calculated Properties
clogP -3.59
TPSA 161.60
HBD 6
HBA 10
Rotatable Bonds 4
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9273 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