BAICALEIN

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Synonyms
Status
Molecule Category Free-form
UNII 49QAH60606
EPA CompTox DTXSID2022389

Structure

InChI Key FXNFHKRTJBSTCS-UHFFFAOYSA-N
Smiles O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChI
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O5
Molecular Weight 270.24
AlogP 2.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 90.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Adhesion
- - - - 37.6-52
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - 260 -
Enzyme Hydrolase
- 780 - - -3.74-15.03
Enzyme Oxidoreductase
- 15-260 - 600 85.5
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase Receptor tyrosine-protein phosphatase
- - - - 80.5
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- - - - 57
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- - - - 36
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9A subfamily
- - - - 51-84
Enzyme
- 15-260 - 260 51-84
Secreted protein
- - - - 71.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 90.2-91.06
Unclassified protein
- - - - 17.6-95.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 95
Bos taurus
- - - - 85.5
Cricetulus griseus
- - - - 90.2-91.06
Electrophorus electricus
- - - -
Equus caballus
- - - - 15.03
Escherichia coli
- - - - 100
Glycine max
- - - - 93.7
Homo sapiens
- - - 600 37.6-91
Human immunodeficiency virus 1
- 780 - - -
Mus musculus
- - - - 11.13-71.3
Saccharomyces cerevisiae
- - - - 17.6-95.4

Related Entries

Cross References

Resources Reference
ChEBI 2979
ChEMBL CHEMBL8260
DrugBank DB16101
FDA SRS 49QAH60606
Human Metabolome Database HMDB0134890
Guide to Pharmacology 5144
KEGG C10023
PDB 3WL
PubChem 5281605
SureChEMBL SCHEMBL139617
ZINC ZINC000003871633
CONTENTS