Details of the Drug

General Information of Drug (ID: DMMAK83)

Drug Name
3-hydroxyphenethyl 3,4,5-trihydroxybenzoate
Synonyms CHEMBL246622; 3-hydroxyphenethyl 3,4,5-trihydroxybenzoate; Gallic acid 3-hydroxyphenethyl ester
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) 290.27
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H14O6
IUPAC Name
2-(3-hydroxyphenyl)ethyl 3,4,5-trihydroxybenzoate
Canonical SMILES
C1=CC(=CC(=C1)O)CCOC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C15H14O6/c16-11-3-1-2-9(6-11)4-5-21-15(20)10-7-12(17)14(19)13(18)8-10/h1-3,6-8,16-19H,4-5H2
InChIKey
VXELBUJPXRMMLF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24180539
TTD ID
D04ZQC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_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
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthetic tyrosyl gallate derivatives as potent melanin formation inhibitors. Bioorg Med Chem Lett. 2007 Oct 1;17(19):5462-4.