Details of the Drug

General Information of Drug (ID: DMNXI1E)

Drug Name

2-tert-butylbenzene-1,4-diol

Synonyms

Tert-Butylhydroquinone; tert-Butylhydroquinone; 1948-33-0; TBHQ; 2-tert-Butylhydroquinone; T-BUTYLHYDROQUINONE; MTBHQ; t-Butyl hydroquinone; 2-tert-Butyl-1,4-benzenediol; 2-t-Butylhydroquinone; Mono-tert-butylhydroquinone; Sustane; Tenox TBHQ; tert-Butyl-1,4-benzenediol; Mono-tertiarybutylhydroquinone; Hydroquinone, tert-butyl-; Banox 20BA; 1,4-Benzenediol, 2-(1,1-dimethylethyl)-; tertiary-Butylhydroquinone; 2-(1,1-Dimethylethyl)-1,4-benzenediol; 2-tert-Butyl(1,4)hydroquinone; 2-(tert-butyl)benzene-1,4-diol

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

166.22

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C10H14O2
IUPAC Name: 2-tert-butylbenzene-1,4-diol
Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)O)O
InChI: InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
InChIKey: BGNXCDMCOKJUMV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16043
ChEBI ID: CHEBI:78886
CAS Number: 1948-33-0
DrugBank ID: DB07726
TTD ID: D0DQ2G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Hemagglutinin (Influ HA)	TTF4CAM	HEMA_I34A1	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
5'-AMP-activated protein kinase subunit gamma-2 (PRKAG2)	OTHTAM54	AAKG2_HUMAN	Gene/Protein Processing	[3]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Gene/Protein Processing	[4]
Aldo-keto reductase family 1 member C1 (AKR1C1)	OTQKR4CM	AK1C1_HUMAN	Gene/Protein Processing	[4]
Antigen peptide transporter 1 (TAP1)	OTJL27PW	TAP1_HUMAN	Gene/Protein Processing	[3]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[5]
ATP-binding cassette sub-family C member 2 (ABCC2)	OTJSIGV5	MRP2_HUMAN	Gene/Protein Processing	[6]
Beta-1,4-galactosyltransferase 1 (B4GALT1)	OTBCXEK7	B4GT1_HUMAN	Gene/Protein Processing	[3]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2)	OTW8V2V1	ABCG2_HUMAN	Gene/Protein Processing	[7]
C-C motif chemokine 2 (CCL2)	OTAD2HEL	CCL2_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 20 (CCL20)	OTUCJY4N	CCL20_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure of influenza hemagglutinin in complex with an inhibitor of membrane fusion. Proc Natl Acad Sci U S A. 2008 Nov 18;105(46):17736-41.
2	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3	Mapping the dynamics of Nrf2 antioxidant and NFB inflammatory responses by soft electrophilic chemicals in human liver cells defines the transition from adaptive to adverse responses. Toxicol In Vitro. 2022 Oct;84:105419. doi: 10.1016/j.tiv.2022.105419. Epub 2022 Jun 17.
4	The THP-1 cell toolbox: a new concept integrating the key events of skin sensitization. Arch Toxicol. 2019 Apr;93(4):941-951.
5	Nrf2 protein up-regulates antiapoptotic protein Bcl-2 and prevents cellular apoptosis. J Biol Chem. 2012 Mar 23;287(13):9873-9886. doi: 10.1074/jbc.M111.312694. Epub 2012 Jan 24.
6	Influence of redox-active compounds and PXR-activators on human MRP1 and MRP2 gene expression. Toxicology. 2002 Feb 28;171(2-3):137-46.
7	Phytochemicals induce breast cancer resistance protein in Caco-2 cells and enhance the transport of benzo[a]pyrene-3-sulfate. Toxicol Sci. 2007 Apr;96(2):227-36. doi: 10.1093/toxsci/kfl147. Epub 2006 Oct 31.