Details of the Drug

General Information of Drug (ID: DM5CMA8)

Drug Name

ISOFORMONENTIN

Synonyms

isoformononetin; 486-63-5; 3-(4-Hydroxyphenyl)-7-methoxy-4H-chromen-4-one; 4'-HYDROXY-7-METHOXYISOFLAVONE; 7-methoxy-4'-hydroxyisoflavone; CHEBI:29608; LNIQZRIHAMVRJA-UHFFFAOYSA-N; HMO; 4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-methoxy-; ISOFORMONENTIN; 7-O-methyldaidzein; AC1L1GNQ; SCHEMBL73338; CTK8C3880; DTXSID40274405; ZINC968077; LMPK12050039; 6634AB; ANW-70750; AKOS016007909; DB04202; CCG-214134; AJ-24572; AX8239272; 4,(S); 3-(4-hydroxyphenyl)-7-methoxychromen-4-one; C12125; SR-05000002516

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)

268.26

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H12O4
IUPAC Name: 3-(4-hydroxyphenyl)-7-methoxychromen-4-one
Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
InChI: InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
InChIKey: LNIQZRIHAMVRJA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3764
ChEBI ID: CHEBI:29608
CAS Number: 486-63-5
DrugBank ID: DB04202
TTD ID: D08MTZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mitochondrial aldehyde dehydrogenase (ALDH2)	TTFLN4T	ALDH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure of daidzin, a naturally occurring anti-alcohol-addiction agent, in complex with human mitochondrial aldehyde dehydrogenase. J Med Chem. 2008 Aug 14;51(15):4482-7.