Details of the Drug

General Information of Drug (ID: DM96ECL)

Drug Name

CHRYSOERIOL

Synonyms

Chrysoeriol; 491-71-4; Chryseriol; Luteolin 3'-methyl ether; 3'-O-Methylluteolin; 3'-O-Methyluteolin; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-; UNII-Q813145M20; EINECS 207-742-6; BRN 0295004; CHEMBL214321; CHEBI:16514

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)

300.26

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H12O6
IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
InChI: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5280666
ChEBI ID: CHEBI:16514
CAS Number: 491-71-4
TTD ID: D01FGM

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]
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Melatonin receptor type 1A (MTNR1A)	OTYYV8JK	MTR1A_HUMAN	Protein Interaction/Cellular Processes	[3]
Melatonin receptor type 1B (MTNR1B)	OT6VFHX9	MTR1B_HUMAN	Protein Interaction/Cellular Processes	[3]
Multidrug resistance-associated protein 1 (ABCC1)	OTGUN89S	MRP1_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	Inhibition of cow's milk xanthine oxidase by flavonoids. J Nat Prod. 1988 Mar-Apr;51(2):345-8.
3	Old and new inhibitors of quinone reductase 2. Chem Biol Interact. 2010 Jul 30;186(2):103-9. doi: 10.1016/j.cbi.2010.04.006. Epub 2010 May 4.
4	Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 and 2. Biochem Pharmacol. 2005 Feb 15;69(4):699-708. doi: 10.1016/j.bcp.2004.11.002. Epub 2004 Dec 23.