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]
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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)

2.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Sesquiterpenes and flavonol glycosides from Zingiber aromaticum and their CYP3A4 and CYP2D6 inhibitory activities. J Nat Prod. 2004 Jul;67(7):1079-83.