Características Generales
2D structure
NatID 634
Nombre Común per-O-acetyl-aerbascoside
Fórmula Molecular C47H54O24
Tipo Químico Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Peso Molecular 1002.301 g/mol
Otros nombres

 

Representaciones
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
Estructura 3D

 

Propiedades calculadas
clogP 2.72
TPSA 299.92
HBD 0
HBA 24
Enlaces Rotables 19
Anillos aromáticos 2
Átomos pesados 71
Carbociclos Aromáticos 2
Heterociclos Aromáticos 0
Número de NO 24

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
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