Details of the Drug

General Information of Drug (ID: DMBG7X1)

Drug Name
Kaempferol-3-O-methyl ether
Synonyms
Isokaempferide; 1592-70-7; 3-Methylkaempferol; 3-O-Methylkaempferol; Kaempferol 3-methyl ether; kaempferol-3-O-methyl ether; CHEBI:1579; CHEMBL165064; 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-METHOXY-; 3-Methylkempferol; AC1NQXOY; MLS000877008; SCHEMBL4637442; SCHEMBL1628023; MEGxp0_000171; 3-MK; cid_5280862; ACon1_001687; DTXSID90166609; MolPort-001-740-349; HMS2271C11; ZINC5732268; BDBM50240899; LMPK12112688; AKOS032949069
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) 300.26
Topological Polar Surface Area (xlogp) 2.2
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-hydroxyphenyl)-3-methoxychromen-4-one
Canonical SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
InChIKey
VJJZJBUCDWKPLC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280862
ChEBI ID
CHEBI:1579
CAS Number
1592-70-7
TTD ID
D0S6NP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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2 A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
3 Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
4 Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
5 Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
6 Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
7 Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
8 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
9 Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.