General Characteristics
2D structure
NatID 1756
Common Name NatID_1756
Molecular Formula C11H15BrO3
Chemical Class Benzene and substituted derivatives > Phenylpropanes
Molecular Weight 274.020 g/mol
Other names 156663-49-9

 

Representations
Smiles COc1ccc([C@H](O)[C@@H](C)Br)cc1OC
Inchi InChI=1S/C11H15BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11,13H,1-3H3/t7-,11-/m1/s1
Inchi Key SPFXCJOKSNXTEG-RDDDGLTNSA-N
3D Structure

 

Calculated Properties
clogP 2.52
TPSA 38.69
HBD 1
HBA 3
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 15
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10480 Virola surinamensis No Low Zacchino, S. A. (1994). Enantioselective Route to Threo 8.0.4’-Type Neolignans: Synthesis of (-)-Virolin. Journal of Natural Products, 57(4), 446–451. https://doi.org/10.1021/np50106a002

 

Bioassay ID NPASS ID Target Activity type Activity