General Characteristics
2D structure
NatID 634
Common Name per-O-acetyl-aerbascoside
Molecular Formula C47H54O24
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 1002.301 g/mol
Other names

 

Representations
Smiles CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
Inchi InChI=1S/C47H54O24/c1-22-40(65-28(7)53)42(66-29(8)54)45(68-31(10)56)47(60-22)71-43-41(70-39(57)16-13-32-11-14-34(61-24(3)49)36(19-32)63-26(5)51)38(21-59-23(2)48)69-46(44(43)67-30(9)55)58-18-17-33-12-15-35(62-25(4)50)37(20-33)64-27(6)52/h11-16,19-20,22,38,40-47H,17-18,21H2,1-10H3/b16-13+/t22-,38+,40-,41+,42+,43-,44+,45+,46+,47-/m0/s1
Inchi Key JQWLTUXXXNYBQJ-IZPHFZRUSA-N
3D Structure

 

Calculated Properties
clogP 2.72
TPSA 299.92
HBD 0
HBA 24
Rotatable Bonds 19
Is eRo5 No
Aromatic Rings 2
Heavy Atoms 71
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 24
Is bRo5 Yes

 

Experiments
EID Source Semisynthetic? Confidence level References
9280 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