3-Methoxy-2,5-toluquinone

Details

• Internal ID: 57358e41-204b-490e-95a8-bda1b39a4f47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C=C(C1=O)OC
• SMILES (Isomeric): CC1=CC(=O)C=C(C1=O)OC
• InChI: InChI=1S/C8H8O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3
• InChI Key: HVGWDVJUMODUIZ-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₃
• Molecular Weight: 152.15 g/mol
• Exact Mass: 152.047344113 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.10

Synonyms

• 2-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
• 611-68-7
• 2-Methoxy-6-methyl-1,4-benzoquinone
• 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-methyl-
• 4-Methoxy-toluoquinone
• 2-Methoxy-6-methyl-p-benzoquinone
• 2-methoxy-6-methylbenzo-1,4-quinone
• NSC 407935
• BRN 2046069
• NSC407935
• p-Benzoquinone, 2-methoxy-6-methyl-
• starbld0040124
• ghl.PD_Mitscher_leg0.710
• 4-08-00-01788 (Beilstein Handbook Reference)
• SCHEMBL684719
• CHEMBL483439
• DTXSID20209992
• MFCD01663090
• AKOS006276481
• NSC-407935
• NS-01171
• EN300-6769835
• InChI=1/C8H8O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.19%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.91%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Miconia lepidota

Cross-Links

• PubChem: 101355
• LOTUS: LTS0059288
• wikiData: Q83084515