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
Logarithm of the Partition Coefficient (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
CHEMBL90568
CAS Number
520-34-3
UNII
TWZ37241OT
DrugBank ID
DB11259
TTD ID
D00RFY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [2]
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 Effects of diosmetin on nine cytochrome P450 isoforms, UGTs and three drug transporters in vitro. Toxicol Appl Pharmacol. 2017 Nov 1;334:1-7.