Details of the Drug

General Information of Drug (ID: DMKMH2X)

Drug Name
O5-Acetyl-O7-nitrooxyethyl chrysin
Synonyms CHEMBL1099063; O5-Acetyl-O7-nitrooxyethyl chrysin; 1227681-47-1; DTXSID50677009; BDBM50318058; 7-[2-(Nitrooxy)ethoxy]-4-oxo-2-phenyl-4H-1-benzopyran-5-yl acetate
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) 385.3
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H15NO8
IUPAC Name
[7-(2-nitrooxyethoxy)-4-oxo-2-phenylchromen-5-yl] acetate
Canonical SMILES
CC(=O)OC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OCCO[N+](=O)[O-]
InChI
InChI=1S/C19H15NO8/c1-12(21)27-17-9-14(25-7-8-26-20(23)24)10-18-19(17)15(22)11-16(28-18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
InChIKey
VQDIDXYXZUUTEY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46887248
CAS Number
1227681-47-1
TTD ID
D08OYH

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.