Details of the Drug

General Information of Drug (ID: DM0E5G9)

Drug Name

Pseudocolumbamine trifluoroacetate

Synonyms

pseudocolumbamine trifluoroacetate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

451.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C22H20F3NO6
IUPAC Name: 2,2,2-trifluoroacetate;3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
Canonical SMILES: COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)O.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C20H19NO4.C2HF3O2/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22;3-2(4,5)1(6)7/h6-11H,4-5H2,1-3H3;(H,6,7)
InChIKey: NJSNVNFFIBGGAE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Characterization of Acetylcholinesterase Inhibitory Constituents from Annona glabra Assisted by HPLC Microfractionation. J Nat Prod. 2010 Oct 22;73(10):1632-5.