BERBERINE CHLORIDE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: UOT4O1BYV8

Structure
InChI Key VKJGBAJNNALVAV-UHFFFAOYSA-M
Smile COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChI
InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18ClNO4
Molecular Weight 371.82
AlogP 3.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 40.8
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 48
Enzyme Hydrolase
- 374-2740 - 289 14-23
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- 4200 15600 - -
Ion channel Ligand-gated ion channel P2X receptor
- - - - 7
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 3100 - - -
Membrane receptor
- - - - 32-71
Other cytosolic protein
- 10000-16000 23 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 1
- - 24800 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 109

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colitis, Ulcerative 1 D003093 ClinicalTrials
Diabetes Mellitus 0 D003920 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 31271
ChEMBL CHEMBL12089
EPA CompTox DTXSID8024602
FDA SRS UOT4O1BYV8
KEGG C12679
SureChEMBL SCHEMBL153906
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