IMW

2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione

Created:	2010-05-06
Last modified:	2021-03-13

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1 entries where IMW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
Synonyms	Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone
Systematic Name (OpenEye OEToolkits)	2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione
Formula	C₁₀ H₁₂ O₂
Molecular Weight	164.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C(C(=O)C=C1C(C)C)C
SMILES	CACTVS	3.370	CC(C)C1=CC(=O)C(=CC1=O)C
SMILES	OpenEye OEToolkits	1.7.0	CC1=CC(=O)C(=CC1=O)C(C)C
Canonical SMILES	CACTVS	3.370	CC(C)C1=CC(=O)C(=CC1=O)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1=CC(=O)C(=CC1=O)C(C)C
InChI	InChI	1.03	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChIKey	InChI	1.03	KEQHJBNSCLWCAE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB16447
Name	Thymoquinone
Groups	investigational
Description	Thymoquinone is a natural compound with widespread protective effects, including anti-oxidative, anti-inflammatory, immunomodulatory, anti-cancer, and anti-microbial.
Synonyms	2-Isopropyl-5-methyl-p-benzoquinone p-Cymene-2,5-dione p-Mentha-3,6-diene-2,5-dione Thymoquinon Thymoquinone
Categories	Experimental Unapproved Treatments for COVID-19 Quinones
CAS number	490-91-5

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cellular tumor antigen p53	MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDI...	unknown	inhibitor
Apoptosis regulator Bcl-2	MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFS...	unknown	inhibitor
Apoptosis regulator BAX	MDGSGEQPRGGGPTSSEQIMKTGALLLQGFIQDRAGRMGGEAPELALDPV...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682