General Characteristics
2D structure
NatID 636
Common Name per-O-acetyl-6-epi-catalpol
Molecular Formula C25H32O15
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 572.174 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(CO)O[C@H]2[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Inchi InChI=1S/C25H32O15/c1-10(27)33-8-16-19(35-12(3)29)20(36-13(4)30)21(37-14(5)31)24(38-16)39-23-17-15(6-7-32-23)18(34-11(2)28)22-25(17,9-26)40-22/h6-7,15-24,26H,8-9H2,1-5H3/t15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1
Inchi Key FYZWCLIIJINOQQ-JDXIVIJHSA-N
3D Structure

 

Calculated Properties
clogP -0.74
TPSA 191.95
HBD 1
HBA 15
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
9279 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