Details of the Drug

General Information of Drug (ID: DM0EP51)

Drug Name
TAMARIXETIN
Synonyms
Tamarixetin; 603-61-2; 4'-Methoxyquercetin; 4'-O-Methylquercetin; Quercetin 4'-methyl ether; UNII-73WRA8Z8M8; 3,3',5,7-Tetrahydroxy-4'-methoxyflavone; 4'-O-Methyl Quercetin; Quercetin-4'-methylether; 73WRA8Z8M8; CHEMBL226034; CHEBI:67492; 3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone; 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one; 4'-Methoxy-3,3',5,7-tetrahydroxyflavone; Tamaraxetin; 3-O-rhamnopyranosyl-1-2-glucopyranoside; 3-O-alpha-L-rhamnopyranosyl-1-2-beta-D-glucopyranoside; AC1NQYX7
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) 316.26
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H12O7
IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKey
FPLMIPQZHHQWHN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281699
ChEBI ID
CHEMBL226034
CAS Number
603-61-2
TTD ID
D06PZE
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
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_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 3-Hydroxyflavone and structural analogues differentially activate pregnane X receptor: Implication for inflammatory bowel disease. Pharmacol Res. 2015 Oct;100:64-72.