Details of the Drug

General Information of Drug (ID: DM4C7E6)

• Drug Name: BAICALEIN
• Synonyms: baicalein; 491-67-8; 5,6,7-Trihydroxyflavone; 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one; Noroxylin; Biacalein; BaiKalein; Baicelein; UNII-49QAH60606; NSC661431; NSC 661431; CHEMBL8260; 5,6,7-trihydroxy-2-phenylchromen-4-one; CHEBI:2979; FXNFHKRTJBSTCS-UHFFFAOYSA-N; MFCD00017459; 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-; 49QAH60606; 5,7-Trihydroxyflavone; 5,6,7-trihydroxy-2-phenyl-chromen-4-one; Sho-saiko-to; SMR000112462; SR-01000597499; Baicalein, 8; Baicalein,(S); 3WL; Baicalein, 14; Baicalein, 98%; AC1NQYPP; Tocris-1761

Indication

Disease Entry	ICD 11	Status	REF
Influenza virus infection	1E30-1E32	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 270.24
  Topological Polar Surface Area (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H10O5
  IUPAC Name: 5,6,7-trihydroxy-2-phenylchromen-4-one
  Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
  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
  InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5281605
  ChEBI ID: CHEBI:2979
  CAS Number: 491-67-8
  DrugBank ID: DB16101
  TTD ID: D00YEV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]
L-selectin (SELL)	TT2IYXF	LYAM1_HUMAN	Inhibitor	[3]
Lactoylglutathione lyase (GLO1)	TTV9A7R	LGUL_HUMAN	Inhibitor	[4]
P-selectin (SELP)	TTE5VG0	LYAM3_HUMAN	Inhibitor	[3]
Prolyl endopeptidase (PREP)	TTNGKET	PPCE_HUMAN	Inhibitor	[5]
Tumor necrosis factor (TNF)	TTF8CQI	TNFA_HUMAN	Inhibitor	[6]
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[7]

Molecular Expression Atlas of This Drug

• The Studied Disease: Influenza virus infection
• ICD Disease Classification: 1E30-1E32

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prolyl endopeptidase (PREP)	DTT	PREP	5.70E-01	-0.09	-0.33

References

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