Características Generales
2D structure
NatID 1443
Nombre Común NatID_1443
Fórmula Molecular C12H15BrO4
Tipo Químico Organooxygen compounds > Carbonyl compounds
Peso Molecular 302.015 g/mol
Otros nombres 52190-29-1

 

Representaciones
Smiles COc1cc(C(=O)C(C)Br)cc(OC)c1OC
Inchi InChI=1S/C12H15BrO4/c1-7(13)11(14)8-5-9(15-2)12(17-4)10(6-8)16-3/h5-7H,1-4H3
Inchi Key UBCRYYSRRCGWIJ-UHFFFAOYSA-N
Estructura 3D

 

Propiedades calculadas
clogP 2.68
TPSA 44.76
HBD 0
HBA 4
Enlaces Rotables 5
Anillos aromáticos 1
Átomos pesados 17
Carbociclos Aromáticos 1
Heterociclos Aromáticos 0
Número de NO 4

 

Experimentos
EID Fuente Semisintético? Confidence level Referencias
10078 Myristica fragrans No Low Zacchino, S. A., & Badano, H. (1988). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro(3,4,5-trimethoxy-7-hydroxy-1’-allyl-2’, 6’-dimethoxy)-8.0.4’-neolignan, Isolated from Mace (Myristica fragrans). Journal of Natural Products, 51(6), 1261–1265. https://doi.org/10.1021/np50060a037
10284 Virola surinamensis No Low Zacchino, S. A., & Badano, H. (1985). Stereoselective Synthesis of 8.0.4’ Neolignans: (±)-Surinamensin and (±)-Virolin. Journal of Natural Products, 48(5), 830–832. https://doi.org/10.1021/np50041a024

 

Bioassay ID NPASS ID Target Activity type Activity