Details of the Drug

General Information of Drug (ID: DMQ4Z6E)

Drug Name

ISORHAMNETIN

Synonyms

Isorhamnetin; 480-19-3; 3-Methylquercetin; Isorhamnetol; 3'-Methoxyquercetin; 3'-Methoxy-3,4',5,7-tetrahydroxyflavone; isorhamnetine; 3'-Methylquercetin; C.I. 75680; 3-Methylquercetine; UNII-07X3IB4R4Z; CCRIS 3791; C16H12O7; EINECS 207-545-5; Flavone, 3'-methoxy-3,4',5,7-tetrahydroxy-; BRN 0044723; 3,5,7,4'-Tetrahydroxy-3'-methoxyflavone; CHEMBL379064; CHEBI:6052; 07X3IB4R4Z

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)

316.26

Topological Polar Surface Area (xlogp)

1.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H12O7
IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(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: IZQSVPBOUDKVDZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5281654
ChEBI ID: CHEBI:6052
CAS Number: 480-19-3
TTD ID: D07YDN

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]
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[2]
Plasmodium Oxoacyl-[acyl-carrier protein] reductase (Malaria fabG)	TTBE4IR	Q965D6_PLAFA	Inhibitor	[2]

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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 Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids. J Med Chem. 2006 Jun 1;49(11):3345-53.
3	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.
4	Green tea catechins potentiate triclosan binding to enoyl-ACP reductase from Plasmodium falciparum (PfENR). J Med Chem. 2007 Feb 22;50(4):765-75.
5	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6	Lipid biosynthesis as a target for antibacterial agents. Prog Lipid Res. 2001 Nov;40(6):467-97.
7	2-Hexadecynoic acid inhibits plasmodial FAS-II enzymes and arrests erythrocytic and liver stage Plasmodium infections. Bioorg Med Chem. 2010 Nov 1;18(21):7475-85.
8	Functional characterization of beta-ketoacyl-ACP reductase (FabG) from Plasmodium falciparum. Biochem Biophys Res Commun. 2003 Mar 28;303(1):387-92.
9	Design, synthesis, and discovery of novel trans-stilbene analogues as potent and selective human cytochrome P450 1B1 inhibitors. J Med Chem. 2002 Jan 3;45(1):160-4.