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]
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) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEMBL453280
CAS Number
486-63-5
DrugBank ID
DB04202
TTD ID
D08MTZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.