Details of the Drug

General Information of Drug (ID: DMO58UW)

Drug Name
methyl p-hydroxybenzoate
Synonyms methylparaben; nipagin
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 152.15
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H8O3
IUPAC Name
methyl 4-hydroxybenzoate
Canonical SMILES
COC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey
LXCFILQKKLGQFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7456
ChEBI ID
CHEBI:31835
CAS Number
99-76-3
TTD ID
D0T3NP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon (AGPAT5) OTNY3VMD PLCE_HUMAN Gene/Protein Processing [3]
14-3-3 protein beta/alpha OTGBS3RF 1433B_HUMAN Gene/Protein Processing [3]
26S proteasome non-ATPase regulatory subunit 12 (PSMD12) OTWICA51 PSD12_HUMAN Gene/Protein Processing [3]
60 kDa heat shock protein, mitochondrial (HSPD1) OTTO1Y11 CH60_HUMAN Gene/Protein Processing [3]
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [4]
A-kinase anchor protein 12 (AKAP12) OTCVRDDX AKA12_HUMAN Gene/Protein Processing [3]
Acetyl-coenzyme A synthetase, cytoplasmic (ACSS2) OTB1FZJU ACSA_HUMAN Gene/Protein Processing [3]
Actin-related protein 2/3 complex subunit 2 (ARPC2) OTSOKOMY ARPC2_HUMAN Gene/Protein Processing [3]
Actin-related protein T3 (ACTRT3) OT2U08K8 ACTT3_HUMAN Gene/Protein Processing [3]
Activated RNA polymerase II transcriptional coactivator p15 (SUB1) OTK71JYU TCP4_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6273).
2 Methyl p-hydroxybenzoate causes pain sensation through activation of TRPA1 channels. Br J Pharmacol. 2007 May;151(1):153-60.
3 Transcriptome dynamics of alternative splicing events revealed early phase of apoptosis induced by methylparaben in H1299 human lung carcinoma cells. Arch Toxicol. 2020 Jan;94(1):127-140. doi: 10.1007/s00204-019-02629-w. Epub 2019 Nov 20.
4 Methylparaben-induced decrease in collagen production and viability of cultured human dermal fibroblasts. J Appl Toxicol. 2017 Sep;37(9):1117-1124. doi: 10.1002/jat.3466. Epub 2017 Apr 6.