Details of the Drug

General Information of Drug (ID: DMG5KDY)

Drug Name
PYROGALLOL
Synonyms
pyrogallol; benzene-1,2,3-triol; 87-66-1; 1,2,3-trihydroxybenzene; pyrogallic acid; 1,2,3-benzenetriol; Fouramine Brown AP; fourrine PG; fourrine 85; Pyro; C.I. Oxidation Base 32; Piral; fouramine base ap; C.I. 76515; Benzenetriol; 1,2,3-Trihydroxybenzen; Benzene, 1,2,3-trihydroxy-; CI Oxidation Base 32; NSC 5035; UNII-01Y4A2QXY0; HSDB 794; CCRIS 1940; 2,3-Dihydroxyphenol; 1,2,3-Trihydroxybenzen [Czech]; 1,2,3-TRIHYDROXY-BENZENE; Pyrogallol, ACS reagent; EINECS 201-762-9; BRN 0907431; CI 76515; AI3-00709; CHEMBL307145; 01Y4A2QXY0
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) 126.11
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H6O3
IUPAC Name
benzene-1,2,3-triol
Canonical SMILES
C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChIKey
WQGWDDDVZFFDIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1057
ChEBI ID
CHEBI:16164
CAS Number
87-66-1
TTD ID
D06TPF
INTEDE ID
DR2253

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glucansucrase (gtf106B)
Main DME 		DEWRN24 Q5SBN3_LACRE Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [3]
Catalase (CAT) OTHEBX9R CATA_HUMAN Gene/Protein Processing [4]
Catechol O-methyltransferase (COMT) OTPWKTQG COMT_HUMAN Biotransformations [5]
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [4]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Protein Interaction/Cellular Processes [3]
Nuclear factor erythroid 2-related factor 2 (NFE2L2) OT0HENJ5 NF2L2_HUMAN Gene/Protein Processing [6]
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
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Simple analogues of anthralin: unusual specificity of structure and antiproliferative activity. J Med Chem. 1997 Nov 7;40(23):3773-80.
2 Impact of low-level laser therapy on hyposalivation, salivary pH, and quality of life in head and neck cancer patients post-radiotherapy. Lasers Med Sci. 2017 May;32(4):827-832.
3 Pyrogallol inhibits the growth of lung cancer Calu-6 cells via caspase-dependent apoptosis. Chem Biol Interact. 2009 Jan 27;177(2):107-14. doi: 10.1016/j.cbi.2008.10.014. Epub 2008 Oct 19.
4 Pyrogallol-induced As4.1 juxtaglomerular cell death is attenuated by MAPK inhibitors via preventing GSH depletion. Arch Toxicol. 2010 Aug;84(8):631-40. doi: 10.1007/s00204-010-0526-8. Epub 2010 Feb 27.
5 Molecular mechanisms controlling the rate and specificity of catechol O-methylation by human soluble catechol O-methyltransferase. Mol Pharmacol. 2001 Feb;59(2):393-402. doi: 10.1124/mol.59.2.393.
6 Effects of hair dye ingredients on the oxidative stress response: Modulation of the mRNA expressions of NRF2, HO-1, and FOS in HaCaT keratinocytes. Contact Dermatitis. 2020 May;82(5):332-334. doi: 10.1111/cod.13478. Epub 2020 Feb 6.