2-(3-Methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 4efc86d2-d6ea-4903-af9e-4fcd936f37bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C)C
• SMILES (Isomeric): CC(=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C)C
• InChI: InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3
• InChI Key: IXIJAOCIIZYSQJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90

Synonyms

• 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
• CHEMBL403123
• Q27136393
• 2-(1,1-Dimethyl-2-propenyl)-5-(3-methyl-2-butenyl)-1,4-benzoquinone
• 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

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	95.29%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.65%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.00%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.87%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.64%	97.25%

Plants that contains it

• Scutellaria przewalskii

Cross-Links

• PubChem: 24180642
• NPASS: NPC118788
• ChEMBL: CHEMBL403123
• LOTUS: LTS0079515
• wikiData: Q27136393