Butyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetate

Details

• Internal ID: 52133b3c-d0aa-4f49-9b3d-5e826eeeed78
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: butyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
• SMILES (Canonical): CCCCOC(=O)CC1(C=CC(=O)C=C1)O
• SMILES (Isomeric): CCCCOC(=O)CC1(C=CC(=O)C=C1)O
• InChI: InChI=1S/C12H16O4/c1-2-3-8-16-11(14)9-12(15)6-4-10(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3
• InChI Key: DVSNLDWAUDAFNG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.48%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.08%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	86.34%	98.59%
CHEMBL230	P35354	Cyclooxygenase-2	85.08%	89.63%

Plants that contains it

• Jacobaea erucifolia

Cross-Links

• PubChem: 129734457
• LOTUS: LTS0104786
• wikiData: Q104990332