General Characteristics
2D structure
NatID 633
Common Name per-o-acetylcatalpol
Molecular Formula C27H34O16
Chemical Class Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
Molecular Weight 614.185 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Inchi InChI=1S/C27H34O16/c1-11(28)35-9-18-21(38-14(4)31)22(39-15(5)32)23(40-16(6)33)26(41-18)42-25-19-17(7-8-34-25)20(37-13(3)30)24-27(19,43-24)10-36-12(2)29/h7-8,17-26H,9-10H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
Inchi Key OSSHOTLYZGBYFR-IVMMKFTPSA-N
3D Structure

 

Calculated Properties
clogP -0.17
TPSA 198.02
HBD 0
HBA 16
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 43
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
9405 Buddleja cordobensis No Very High Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b

 

Bioassay ID NPASS ID Target Activity type Activity