Aurantiogliocladin

Details

• Internal ID: 727f45c9-2565-4fee-baf1-0a8c40c428bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,3-dimethoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C(=C(C1=O)OC)OC)C
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C1=O)OC)OC)C
• InChI: InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3
• InChI Key: NOYQJVWDVBANHI-UHFFFAOYSA-N
• Popularity: 25 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): 52.60 Ų
• XlogP: 1.30

Synonyms

• 483-54-5
• 2,3-dimethoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
• 2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE
• Aurantiogliocladin [MI]
• 3,4-Dimethoxy-6-methyltoluquinone
• 2,3-Dimethyloxy-5,6-dimethylbenzoquinone
• 74R18PLB3Z
• 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5,6-dimethyl-
• UNII-74R18PLB3Z
• SCHEMBL487583
• CHEMBL2252961
• DTXSID50486259
• NOYQJVWDVBANHI-UHFFFAOYSA-N
• AKOS006283563
• FT-0693046
• 2,3-Dimethoxy-5,6-dimethylbenzo-1,4-quinone
• Q27266300

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	93.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.62%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.69%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12299893
• LOTUS: LTS0195178
• wikiData: Q27266300