Details of the Drug

General Information of Drug (ID: DMAUDCW)

Drug Name
O7-Nitrooxyethyl chrysin
Synonyms
CHEMBL459374; O7-Nitrooxyethyl chrysin; 2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)ethyl nitrate; 1141487-91-3; DTXSID00659597; BDBM50318055; 2-[(5-Hydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]ethyl nitrate
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) 343.29
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H13NO7
IUPAC Name
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl nitrate
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OCCO[N+](=O)[O-])O
InChI
InChI=1S/C17H13NO7/c19-13-8-12(23-6-7-24-18(21)22)9-16-17(13)14(20)10-15(25-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2
InChIKey
NLJRSLKTBHDLMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44590927
CAS Number
1141487-91-3
TTD ID
D01KAM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
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
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, characterization and vasculoprotective effects of nitric oxide-donating derivatives of chrysin. Bioorg Med Chem. 2010 May 1;18(9):3020-5.