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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 15
Is bRo5 Yes

 

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