Details of the Drug

General Information of Drug (ID: DMJS7MV)

• Drug Name: ISOSAKUTANETIN
• Synonyms: Isosakuranetin; 480-43-3; 4'-Methylnaringenin; Isosakutanetin; UNII-U02X7TF8UA; naringenin 4'-methyl ether; U02X7TF8UA; CHEMBL470266; CHEBI:27552; (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone; Citrifoliol; (S)-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one; (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one; (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-; 4'-Methoxy-5,7-dihydroxyflavonone

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); 286.28
  Topological Polar Surface Area (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H14O5
  IUPAC Name: (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
  Canonical SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O
  InChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
  InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-N
• Cross-matching ID:
  PubChem CID: 160481
  ChEBI ID: CHEBI:27552
  CAS Number: 480-43-3
  TTD ID: D01FJE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytochrome P450 1B1 (CYP1B1)	TTI84H7	CP1B1_HUMAN	Inhibitor	[1]

References

• [1] Selective inhibition of methoxyflavonoids on human CYP1B1 activity. Bioorg Med Chem. 2010 Sep 1;18(17):6310-5.
• [2] Design, synthesis, and discovery of novel trans-stilbene analogues as potent and selective human cytochrome P450 1B1 inhibitors. J Med Chem. 2002 Jan 3;45(1):160-4.