General Characteristics
2D structure
NatID 1596
Common Name NatID_1596
Molecular Formula C11H13BrO3
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 272.005 g/mol
Other names 1835-05-8

 

Representations
Smiles COc1ccc(C(=O)C(C)Br)cc1OC
Inchi InChI=1S/C11H13BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7H,1-3H3
Inchi Key DFIFMYKGEATZJD-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.67
TPSA 35.53
HBD 0
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
10283 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 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