Details of the Drug

General Information of Drug (ID: DMUWA2G)

Drug Name
KAEMPFERIDE
Synonyms
Kaempferide; 491-54-3; Kaempferid; 4'-Methylkaempferol; 4'-O-Methylkaempferol; Kaempferol 4'-methyl ether; Kaemperide; Campheride; Kempferide; UNII-508XL61MPD; 4'-Methoxy-3,5,7-trihydroxyflavone; NSC 407294; KAMPFERIDE; 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-; 5,7-Dihydroxy-4'-methoxyflavonol; 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one; EINECS 207-738-4; BRN 0305378; 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone; Flavone, 3,5,7-trihydroxy-4'-methoxy-; CHEMBL40919; CHEBI:6099; 508XL61MPD
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) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H12O6
IUPAC Name
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
InChIKey
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281666
ChEBI ID
CHEMBL40919
CAS Number
491-54-3
TTD ID
D04DYO
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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
Solute carrier family 2, facilitated glucose transporter member 1 (SLC2A1) OTA675TJ GTR1_HUMAN Gene/Protein Processing [2]
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_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 Isolation, identification, and biological evaluation of HIF-1-modulating compounds from Brazilian green propolis. Bioorg Med Chem. 2011 Sep 15;19(18):5392-401. doi: 10.1016/j.bmc.2011.07.060. Epub 2011 Aug 4.