Details of the Drug

General Information of Drug (ID: DM7WFZ8)

Drug Name
FORMONONETIN
Synonyms
formononetin; 485-72-3; Biochanin B; Formononetol; 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one; 7-Hydroxy-4'-methoxyisoflavone; 4'-O-methyldaidzein; 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one; 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-; UNII-295DQC67BJ; 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone; CHEBI:18088; Isoflavone, 7-hydroxy-4'-methoxy-; EINECS 207-623-9; NSC 93360; NSC-93360; 7-Hydroxy-3-(4-methoxyphenyl)chromone; 295DQC67BJ; HKQYGTCOTHHOMP-UHFFFAOYSA-N; NSC93360; AK106172
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
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
InChI
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
InChIKey
HKQYGTCOTHHOMP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280378
ChEBI ID
CHEBI:18088
CAS Number
485-72-3
DrugBank ID
DB15335
TTD ID
D0M7BR
VARIDT ID
DR00955
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SLC5A2 messenger RNA (SLC5A2 mRNA) TTF8JAT SC5A2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [2]
Aryl hydrocarbon receptor (AHR) OTFE4EYE AHR_HUMAN Gene/Protein Processing [3]
ATP-binding cassette sub-family C member 2 (ABCC2) OTJSIGV5 MRP2_HUMAN Gene/Protein Processing [2]
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [2]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [2]
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Gene/Protein Processing [2]
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [4]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [3]
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
SLC5A2 messenger RNA (SLC5A2 mRNA) DTT SLC5A2 3.26E-01 -0.09 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Na+-glucose cotransporter (SGLT) inhibitory flavonoids from the roots of Sophora flavescens. Bioorg Med Chem. 2007 May 15;15(10):3445-9.
2 Formononetin potentiates epirubicin-induced apoptosis via ROS production in HeLa cells in vitro. Chem Biol Interact. 2013 Oct 5;205(3):188-97. doi: 10.1016/j.cbi.2013.07.003. Epub 2013 Jul 16.
3 Red clover aryl hydrocarbon receptor (AhR) and estrogen receptor (ER) agonists enhance genotoxic estrogen metabolism. Chem Res Toxicol. 2017 Nov 20;30(11):2084-2092.
4 Targeting Oct2 and P53: Formononetin prevents cisplatin-induced acute kidney injury. Toxicol Appl Pharmacol. 2017 Jul 1;326:15-24. doi: 10.1016/j.taap.2017.04.013. Epub 2017 Apr 13.
5 In vivo prediction of CYP-mediated metabolic interaction potential of formononetin and biochanin A using in vitro human and rat CYP450 inhibition data. Toxicol Lett. 2015 Nov 19;239(1):1-8.