General Characteristics
2D structure
NatID 638
Common Name 6,6',10-tri-O-acetyl-6-epi-catalpol
Molecular Formula C21H28O13
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 488.153 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(C)=O)O[C@H]2[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O
Inchi InChI=1S/C21H28O13/c1-8(22)29-6-12-14(25)15(26)16(27)20(32-12)33-19-13-11(4-5-28-19)17(31-10(3)24)18-21(13,34-18)7-30-9(2)23/h4-5,11-20,25-27H,6-7H2,1-3H3/t11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21-/m1/s1
Inchi Key PSBFAQGWOQTGKL-QNMSNNRMSA-N
3D Structure

 

Calculated Properties
clogP -1.88
TPSA 179.81
HBD 3
HBA 13
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9277 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