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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 13
Is bRo5 No

 

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