BERBERINE CHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII UOT4O1BYV8
EPA CompTox DTXSID8024602

Structure

InChI Key VKJGBAJNNALVAV-UHFFFAOYSA-M
Smiles 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
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
- 40-610 - 289 6.87-94
Ion channel Ligand-gated ion channel P2X receptor
- - - - 7.03
Membrane receptor
- - - - 32-70.5
Other cytosolic protein
- - 23 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 108.45-110.43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 108.45-110.43
Electrophorus electricus
- 374-374 - 289 79.03
Equus caballus
- - - - 6.87
Escherichia coli
- - 23 - -
Homo sapiens
- 610 - - 7.03-72
Human herpesvirus 5
- 680 - - -
Human immunodeficiency virus 1
130 - - - 66-94
Magnaporthe oryzae
- - - - 0
Mus musculus
- - - - 21.1
Phaeosphaeria nodorum
- - - - 0
Phytophthora infestans
- - - - 0
Plasmodium falciparum K1
- 968 - - -
Rhizoctonia solani
- - - - 0
Ustilago maydis
- - - - 0
Zymoseptoria tritici
- - - - 90

Cross References

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