General Information of Drug (ID: DMFKQ0B)

Drug Name
Isorhamnetin 3,7-disulfate
Synonyms Isorhamnetin 3,7-disulfate
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):
2
Molecular Weight 552.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 13
Chemical Identifiers
Formula
C16H10K2O13S2
IUPAC Name
dipotassium;[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O.[K+].[K+]
InChI
InChI=1S/C16H12O13S2.2K/c1-26-11-4-7(2-3-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22;;/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey
JILXHFDBMPFPLQ-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
15290611
TTD ID
D08NKL

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 Effect of Polygonum hydropiper sulfated flavonoids on lens aldose reductase and related enzymes. J Nat Prod. 1996 Apr;59(4):443-5.