Details of the Drug

General Information of Drug (ID: DMCB2IM)

• Drug Name: 7-Hydroxy-2-(4-hydroxy-benzyl)-chromen-4-one
• Synonyms: CHEMBL56650; 7-Hydroxy-2-(4-hydroxy-benzyl)-chromen-4-one; ZINC13797581; BDBM50077320; 2-(4-Hydroxybenzyl)-7-hydroxychromone

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); 268.26
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H12O4
  IUPAC Name: 7-hydroxy-2-[(4-hydroxyphenyl)methyl]chromen-4-one
  Canonical SMILES: C1=CC(=CC=C1CC2=CC(=O)C3=C(O2)C=C(C=C3)O)O
  InChI: InChI=1S/C16H12O4/c17-11-3-1-10(2-4-11)7-13-9-15(19)14-6-5-12(18)8-16(14)20-13/h1-6,8-9,17-18H,7H2
  InChIKey: ZUDKQDRWUFGUDQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10084377
  TTD ID: D00WFB

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.