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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 43
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 16
Is bRo5 Yes

 

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