BAICALEIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 49QAH60606

Structure
InChI Key FXNFHKRTJBSTCS-UHFFFAOYSA-N
Smile 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
- - - - 38
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - 1220 -
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - 260 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 9200 - - -
Enzyme Hydrolase
- 780-7500 - - 15
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 6530 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 10000 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 3300 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 10000 - - -
Enzyme Lyase
- 11000 - - -
Enzyme Oxidoreductase
- 3300-71500 - 600 86
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase Receptor tyrosine-protein phosphatase
- 10300 - - 81
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- - - - 36
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- - - - 57
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3700 - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9A subfamily
- 36000 - - 51-84
Enzyme Transferase
- 4400-7000 - - -
Enzyme
- 780-7500 - 1220 51-84
Epigenetic regulator Eraser Lysine demethylase Jumonji domain-containing
- 3000-3000 - 4330 -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 12500 - - -
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 5623 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 85100 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor
10300-22700 28200 - - -
Other cytosolic protein
- 6530 - - -
Secreted protein
- - - - 71
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 90
Unclassified protein
- 8200 - - 71-91

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Influenza, Human 2 D007251 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 2979
ChEMBL CHEMBL8260
DrugBank DB16101
EPA CompTox DTXSID2022389
FDA SRS 49QAH60606
Human Metabolome Database HMDB0134890
Guide to Pharmacology 5144
KEGG C10023
PDB 3WL
PubChem 5281605
SureChEMBL SCHEMBL139617
ZINC ZINC000003871633
CONTENTS