Details of the Drug

General Information of Drug (ID: DM5MKEI)

• Drug Name: 2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one
• Synonyms: 7,3',4'-Trihydroxyflavone; 2150-11-0; 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one; 3',4',7-Trihydroxyflavone; BRN 0253031; CHEMBL301624; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-; Flavone, 7,3',4'-trihydroxy-; 2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one; 2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one; 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one; Q-100553; 4hlf; AC1NT15U; 3',4',7-Trihydroxyflavon; SCHEMBL34405; 7, 3',4'-Trihydroxyflavone; 3'',4'',7-trihydroxyflavon; trihydroxyflavone, 7

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 270.24
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H10O5
  IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
  Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
  InChI: InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
  InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5322065
  CAS Number: 2150-11-0
  TTD ID: D0YJ3Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aldose reductase (AKR1B1)	DTT	AKR1B1	1.08E-20	0.94	1.58

References

• [1] 1-Benzopyran-4-one antioxidants as aldose reductase inhibitors. J Med Chem. 1999 Jun 3;42(11):1881-93.