Details of the Drug

General Information of Drug (ID: DMJD03I)

Drug Name

SCUTELLAREIN

Synonyms

Scutellarein; 529-53-3; 6-Hydroxyapigenin; 5,6,7,4'-Tetrahydroxyflavone; SCUTELLARTLN; 4',5,6,7-tetrahydroxyflavone; 4',5,6,7-Tetrahydroxyflavanone; UNII-P460GTI853; 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one; 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; CHEBI:9062; 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; JVXZRQGOGOXCEC-UHFFFAOYSA-N; P460GTI853; 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-; Q-100602; 2-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one; AC1NQYX1

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)

286.24

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H10O6
IUPAC Name: 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5281697
ChEBI ID: CHEBI:9062
CAS Number: 529-53-3
TTD ID: D00LMG

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Regulation of Drug Effects	[3]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[2]

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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.
2	Comparative CYP1A1 and CYP1B1 substrate and inhibitor profile of dietary flavonoids. Bioorg Med Chem. 2011 May 1;19(9):2842-9.
3	CYP1-mediated antiproliferative activity of dietary flavonoids in MDA-MB-468 breast cancer cells. Toxicology. 2009 Oct 29;264(3):162-70. doi: 10.1016/j.tox.2009.07.023. Epub 2009 Aug 8.