Details of the Drug

General Information of Drug (ID: DM4KXIM)

Drug Name
DIOSMETIN
Synonyms
Diosmetin; 520-34-3; Luteolin 4'-methyl ether; 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one; Salinigricoflavonol; 4'-Methylluteolin; 5,7,3'-Trihydroxy-4'-methoxyflavone; UNII-TWZ37241OT; Luteolin 4-methyl ether; 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone; 3',5,7-trihydroxy-4'-methoxyflavone; CHEBI:4630; TWZ37241OT; 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-; MFCD00017425; AK111246
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.26
Topological Polar Surface Area (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H12O6
IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
InChIKey
MBNGWHIJMBWFHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281612
ChEBI ID
CHEBI:4630
CAS Number
520-34-3
DrugBank ID
DB11259
TTD ID
D00RFY

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.