Details of the Drug

General Information of Drug (ID: DMMFP57)

Drug Name
Resveratrol Potassium4,-Sulfate
Synonyms Resveratrol Potassium4,-Sulfate
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 346.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C14H11KO6S
IUPAC Name
potassium;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
Canonical SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)OS(=O)(=O)[O-].[K+]
InChI
InChI=1S/C14H12O6S.K/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19;/h1-9,15-16H,(H,17,18,19);/q;+1/p-1/b2-1+;
InChIKey
DBEZAQWZIMHBRG-TYYBGVCCSA-M
Cross-matching ID
PubChem CID
46855201
TTD ID
D04JZY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective synthesis and biological evaluation of sulfate-conjugated resveratrol metabolites. J Med Chem. 2010 Jul 8;53(13):5033-43.