Details of the Drug

General Information of Drug (ID: DMQOB0X)

Drug Name

Acacetin

Synonyms

acacetin; 480-44-4; Linarigenin; 5,7-Dihydroxy-4'-methoxyflavone; Acacetine; 4'-Methoxyapigenin; Buddleoflavonol; Linarisenin; Akatsetin; 5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one; Apigenin 4'-methyl ether; 5,7-Dioxy-4'-methoxyflavone; Apisenin 4'-methyl ether; Apigenin 4'-dimethyl ether; UNII-KWI7J0A2CC; NSC 76061; Flavone, 5,7-dihydroxy-4'-methoxy-; 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one; ACAETIN; 4'-Methoxy-5,7-dihydroxyflavone; NSC76061; EINECS 207-552-3; KWI7J0A2CC

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)

284.26

Topological Polar Surface Area (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H12O5
IUPAC Name: 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5280442
ChEBI ID: CHEBI:15335
CAS Number: 480-44-4
TTD ID: D0NS1S
VARIDT ID: DR00741

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]
Cytochrome P450 1B1 (CYP1B1)	TTI84H7	CP1B1_HUMAN	Inhibitor	[1]
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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16	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
17	Inhibition studies of bovine xanthine oxidase by luteolin, silibinin, quercetin, and curcumin. J Nat Prod. 2009 Apr;72(4):725-31.
18	Oxypurinol as an inhibitor of xanthine oxidase-catalyzed production of superoxide radical. Biochem Pharmacol. 1988 Jan 15;37(2):349-52.
19	QT/QTc study conducted in Japanese adult healthy subjects: a novel xanthine oxidase inhibitor topiroxostat was not associated with QT prolongation. J Clin Pharmacol. 2014 Apr;54(4):446-52.
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21	Pharmacokinetics, pharmacodynamics, and tolerability of LC350189, a novel xanthine oxidase inhibitor, in healthy subjects. Drug Des Devel Ther. 2015 Aug 31;9:5033-49.
22	An updated patent review: xanthine oxidase inhibitors for the treatment of hyperuricemia and gout (2011-2015).Expert Opin Ther Pat. 2017 Mar;27(3):311-345.
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