Details of the Drug

General Information of Drug (ID: DMJ7G0E)

• Drug Name: 4-hydroxyphenethyl 3,4,5-trihydroxybenzoate
• Synonyms: CHEMBL147069; 4-hydroxyphenethyl 3,4,5-trihydroxybenzoate; 2-(4-hydroxyphenyl)ethyl 3,4,5-trihydroxybenzoate; AC1NQOM4; SCHEMBL4738028; Gallic acid 4-hydroxyphenethyl ester; BDBM50109690; 2-(4-hydroxyphenyl) ethyl 3,4,5-trihydroxybenzoate; 3,4,5-Trihydroxy-benzoic acid 2-(4-hydroxy-phenyl)-ethyl ester; Benzoic acid, 3,4,5-trihydroxy-, 2-(4-hydroxyphenyl)ethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 290.27
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C15H14O6
  IUPAC Name: 2-(4-hydroxyphenyl)ethyl 3,4,5-trihydroxybenzoate
  Canonical SMILES: C1=CC(=CC=C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)O
  InChI: InChI=1S/C15H14O6/c16-11-3-1-9(2-4-11)5-6-21-15(20)10-7-12(17)14(19)13(18)8-10/h1-4,7-8,16-19H,5-6H2
  InChIKey: WSPSAXWXELZFQI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5276405
  TTD ID: D0ZR4M

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 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

References

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