Características Generales
2D structure
NatID 248
Nombre Común 2,19;15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid
Fórmula Molecular C20H26O4
Tipo Químico Prenol lipids > Diterpenoids
Peso Molecular 330.183 g/mol
Otros nombres 2,19 15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid

 

Representaciones
Smiles C[C@@H]1CC[C@@]23CO[C@@H](C=C2C(=O)O)C[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m1/s1
Inchi Key YNNJQADRYQOWDM-SYOYXXOUSA-N
Estructura 3D

 

Propiedades calculadas
clogP 4.06
TPSA 59.67
HBD 1
HBA 3
Enlaces Rotables 4
Anillos aromáticos 1
Átomos pesados 24
Carbociclos Aromáticos 0
Heterociclos Aromáticos 1
Número de NO 4

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
9138 Baccharis flabellata No Very High Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8

 

Bioassay ID NPASS ID Target Activity type Activity