Details of the Drug

General Information of Drug (ID: DMAOD0K)

• Drug Name: 2-(3,4-Dihydroxy-benzyl)-7-hydroxy-chromen-4-one
• Synonyms: CHEMBL56890; 2-(3,4-Dihydroxy-benzyl)-7-hydroxy-chromen-4-one; ZINC13797584; BDBM50077314

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); 284.26
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H12O5
  IUPAC Name: 2-[(3,4-dihydroxyphenyl)methyl]-7-hydroxychromen-4-one
  Canonical SMILES: C1=CC(=C(C=C1CC2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
  InChI: InChI=1S/C16H12O5/c17-10-2-3-12-14(19)8-11(21-16(12)7-10)5-9-1-4-13(18)15(20)6-9/h1-4,6-8,17-18,20H,5H2
  InChIKey: AERADEZJMNEWMZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10636768
  TTD ID: D0A9NE

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.