Características Generales
2D structure
NatID 257
Nombre Común cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[β- d – galactopyranosyl]-peracetylester,(8alpha,9S,10beta,13Z)-19-(2-O,3-O,4-O,6-O-Tetraacetyl-Beta-D-Galactopyranosyloxy)-16-Hydroxy-19-Oxocleroda-3,13-Diene-15-Oic Acid 15,16-Lactone
Fórmula Molecular C34H46O13
Tipo Químico Prenol lipids > Terpene glycosides
Peso Molecular 662.294 g/mol
Otros nombres

 

Representaciones
Smiles CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CCC[C@H]3[C@]2(C)CC[C@@H](C)[C@]3(C)CCC2=CC(=O)OC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Inchi InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1
Inchi Key MLEKGMVTIJZSMC-WDFSONEZSA-N
Estructura 3D

 

Propiedades calculadas
clogP 3.66
TPSA 167.03
HBD 0
HBA 13
Enlaces Rotables 10
Anillos aromáticos 0
Átomos pesados 47
Carbociclos Aromáticos 0
Heterociclos Aromáticos 0
Número de NO 13

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
9103 Baccharis sagittalis No Very High Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5

 

Bioassay ID NPASS ID Target Activity type Activity