Drug General Information
Drug ID
D0K2FQ
Former ID
DNC014370
Drug Name
1,2-Di(berberine-9-O-yl)ethane dibromide
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530920]
Structure
Download
2D MOL

3D MOL

Formula
C40H34Br2N2O8
Canonical SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCCOC<br />6=C(C=CC7=CC8=[N+](CCC9=CC1=C(C=C98)OCO1)C=C76)OC.[Br-]<br />.[Br-]
InChI
1S/C40H34N2O8.2BrH/c1-43-33-5-3-23-13-31-27-17-37-35(47-21-49-37)15-25(27)7-9-41(31)19-29(23)39(33)45-11-12-46-40-30-20-42-10-8-26-16-36-38(50-22-48-36)18-28(26)32(42)14-24(30)4-6-34(40)44-2;;/h3-6,13-20H,7-12,21-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKey
WVSYQNNSVJQPFI-UHFFFAOYSA-L
PubChem Compound ID
Target and Pathway
Target(s) Cholinesterase Target Info Inhibitor [530920]
Acetylcholinesterase Target Info Inhibitor [530920]
KEGG Pathway Glycerophospholipid metabolism
Cholinergic synapse
PANTHER Pathway Muscarinic acetylcholine receptor 1 and 3 signaling pathway
Muscarinic acetylcholine receptor 2 and 4 signaling pathway
Nicotinic acetylcholine receptor signaling pathwayP00042:Muscarinic acetylcholine receptor 1 and 3 signaling pathway
Nicotinic acetylcholine receptor signaling pathway
Pathway Interaction Database ATF-2 transcription factor network
PathWhiz Pathway Phospholipid Biosynthesis
WikiPathways Irinotecan PathwayWP727:Monoamine Transport
Biogenic Amine Synthesis
Acetylcholine Synthesis
Integrated Pancreatic Cancer Pathway
References
Ref 530920Bioorg Med Chem. 2010 Jun 15;18(12):4475-84. Epub 2010 Apr 27.Synthesis and biological evaluation of a new series of berberine derivatives as dual inhibitors of acetylcholinesterase and butyrylcholinesterase.
Ref 530920Bioorg Med Chem. 2010 Jun 15;18(12):4475-84. Epub 2010 Apr 27.Synthesis and biological evaluation of a new series of berberine derivatives as dual inhibitors of acetylcholinesterase and butyrylcholinesterase.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.