General Characteristics
2D structure
NatID 1113
Common Name NatID_1113
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]2[C@@]2(COC(C)=O)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/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-OEBWCHJASA-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
9284 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