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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:67492
CAS Number: 603-61-2
TTD ID: D06PZE

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 3A5 (CYP3A5)	OTSXFBXB	CP3A5_HUMAN	Gene/Protein Processing	[2]
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
3	Bioactive terpenoids and flavonoids from Ginkgo biloba extract induce the expression of hepatic drug-metabolizing enzymes through pregnane X receptor, constitutive androstane receptor, and aryl hydrocarbon receptor-mediated pathways. Pharm Res. 2009 Apr;26(4):872-82.
4	Characterisation of metabolites of the putative cancer chemopreventive agent quercetin and their effect on cyclo-oxygenase activity. Br J Cancer. 2004 Sep 13;91(6):1213-9.