General Characteristics
2D structure
NatID 1443
Common Name NatID_1443
Molecular Formula C12H15BrO4
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 302.015 g/mol
Other names 52190-29-1

 

Representations
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
3D Structure

 

Calculated Properties
clogP 2.68
TPSA 44.76
HBD 0
HBA 4
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 17
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
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