2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(1-methylethyl)-

Details

• Internal ID: 3975dd11-546e-4f8f-b751-2eef6dedc3ea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2,5-dihydroxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C(=C(C1=O)O)C(C)C)O
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C1=O)O)C(C)C)O
• InChI: InChI=1S/C10H12O4/c1-4(2)6-9(13)7(11)5(3)8(12)10(6)14/h4,11,14H,1-3H3
• InChI Key: ODVDEPJSFWJDGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.20

Synonyms

• 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(1-methylethyl)-
• SCHEMBL9175310
• DTXSID50181111
• ODVDEPJSFWJDGU-UHFFFAOYSA-N
• AKOS006285930
• 2,5-Dihydroxy-3-isopropyl-6-methylbenzo-1,4-quinone #

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
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.63%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.73%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.42%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.22%	93.56%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 75864
• LOTUS: LTS0129208
• wikiData: Q83051736