Details of the Drug

General Information of Drug (ID: DMVIZ1S)

Drug Name

3-O-METHYLQUERCETIN

Synonyms

1486-70-0; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one; Quercetin 3-O-methyl ether; 3-Methylquercetol; NSC 154016; Quercetin-3-O-methyl ether; 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one; UNII-7J92C373RH; CHEMBL163316; CHEBI:16860; 7J92C373RH; NSC-154016; 3-Methoxy-5,7,3',4'-tetrahydroxyflavone; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-

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)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H12O7
IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
Canonical SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
InChI: InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5280681
ChEBI ID: CHEBI:16860
CAS Number: 1486-70-0
TTD ID: D0L9EF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of cow's milk xanthine oxidase by flavonoids. J Nat Prod. 1988 Mar-Apr;51(2):345-8.