2,6-Di-tert-butyl-P-benzoquinone

Details

• Internal ID: 74b0720d-21bd-4a82-bacb-3603c527e0f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
• SMILES (Isomeric): CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
• InChI Key: RDQSIADLBQFVMY-UHFFFAOYSA-N
• Popularity: 290 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2,6-Di-tert-butyl-P-benzoquinone
• 2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
• 2,6-Di-tert-butyl-1,4-benzoquinone
• 2,6-Di-tert-butylbenzoquinone
• 2,6-Di-tert-butylquinone
• 2,6-DI-T-BUTYL-P-BENZOQUINONE
• 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
• p-Benzoquinone, 2,6-di-tert-butyl-
• 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
• 2,6-Di-t-butyl-1,4-benzoquinone
• NSC 14448
• 2,6-di(tert-butyl)benzo-1,4-quinone
• 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
• CCRIS 7070
• DBQ
• HSDB 2775
• EINECS 211-946-0
• UNII-4C9D8L0Y0T
• AI3-61049
• 4C9D8L0Y0T
• 2,6-bis-tert-Butylbenzoquinone
• DTXSID7021493
• CHEBI:89187
• 2,6-di-tert-Butyl-para-benzoquinone
• NSC-14448
• 2,6-di-tert-butylbenzo-1,4-quinone
• Benzoquinone, 2,6-di-(1,1-dimethylethyl)
• p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl)
• 2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
• 2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
• 2,6-Ditert-butylbenzo-1,4-quinone
• Di-t-butyl benzoquinone
• Maybridge1_002204
• CBMicro_047944
• 3,5-di-tert-butylquinone
• 2, 6-Di-tert-butylquinone
• SCHEMBL853674
• 2,6-ditert.butyl-benzoquinone
• 2,6-Di-tert-butyl-p-quinone
• DTXCID801493
• CHEMBL3185121
• HMS547M04
• p-Benzoquinone,6-di-tert-butyl-
• AMY39482
• NSC14448
• 2, 6-Di-tert-butyl-p-benzoquinone
• Tox21_200521
• BTB 09891
• CCG-49871
• MFCD00001601
• 2,6-di(tertiarybutyl)-p-benzoquinone
• 2,6-di-tertiary-butyl-p-benzoquinone
• 2,6-ditert-butyl-[1,4]benzoquinone
• 3,5-di-tertiary-butyl-p-benzoquinone
• AKOS015841128
• 2,6-di(tertiary-butyl)-p-benzoquinone
• CS-W013138
• 2,6-Di-tert-butyl-[1,4]benzoquinone
• 2,6-Di-tert.-butyl-1,4-benzoquinone
• 2,6-Ditert-butylbenzo-1,4-quinone #
• NCGC00248670-01
• NCGC00258075-01
• 3,5-DI-TERT-BUTYL-P-BENZOQUINONE
• AS-18524
• CAS-719-22-2
• LS-40333
• BIM-0047946.P001
• 2,4-dione, 2,6-bis(1,1-dimethylethyl)-
• 2,6-bis(1,1-dimethylethyl)-p-benzoquinone
• 2,6-Di-tert-butyl-1,4-benzoquinone, 98%
• D2256
• FT-0610728
• 2,6-DI-T-BUTYL-P-BENZOQUINONE [HSDB]
• D90022
• 2,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
• A837359
• J-507389
• SR-01000639296-1
• 2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0)
• Q27161373
• 2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione
• 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
• BIS(1,1-DIMETHYLETHYL)-2,6-CYCLOHEXADIENE-1,4-DIONE, 2,6-
• InChI=1/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7436	74.36%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8139	81.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9576	95.76%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9197	91.97%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.7164	71.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.8439	84.39%
CYP2C19 inhibition	-	0.7059	70.59%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.8403	84.03%
CYP2C8 inhibition	-	0.9876	98.76%
CYP inhibitory promiscuity	-	0.6940	69.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6683	66.83%
Carcinogenicity (trinary)	Non-required	0.5622	56.22%
Eye corrosion	-	0.5863	58.63%
Eye irritation	+	0.9531	95.31%
Skin irritation	+	0.6117	61.17%
Skin corrosion	-	0.8918	89.18%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7892	78.92%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	+	0.9510	95.10%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8823	88.23%
Nephrotoxicity	+	0.7076	70.76%
Acute Oral Toxicity (c)	II	0.5471	54.71%
Estrogen receptor binding	-	0.8343	83.43%
Androgen receptor binding	-	0.7880	78.80%
Thyroid receptor binding	-	0.5868	58.68%
Glucocorticoid receptor binding	-	0.6960	69.60%
Aromatase binding	-	0.7711	77.11%
PPAR gamma	-	0.7862	78.62%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8997	89.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.85%	94.73%

Plants that contains it

• Capsella bursa-pastoris
• Cynomorium coccineum subsp. songaricum
• Ficus carica
• Lepidonia jonesii
• Monodora angolensis

Cross-Links

• PubChem: 12867
• NPASS: NPC228776
• LOTUS: LTS0153302
• wikiData: Q27161373