Methyl 2-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)acetate

Details

• Internal ID: c4284560-048e-4151-9417-4c3a7fbe85ec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: methyl 2-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)acetate
• SMILES (Canonical): COC1CC(=O)C=CC1(CC(=O)OC)O
• SMILES (Isomeric): COC1CC(=O)C=CC1(CC(=O)OC)O
• InChI: InChI=1S/C10H14O5/c1-14-8-5-7(11)3-4-10(8,13)6-9(12)15-2/h3-4,8,13H,5-6H2,1-2H3
• InChI Key: VQDHHHMWJHYEMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -0.50

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	97.30%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.11%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.63%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	83.01%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	80.55%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.05%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

• Jacobaea erucifolia subsp. argunensis

Cross-Links

• PubChem: 163062007
• LOTUS: LTS0213142
• wikiData: Q105291185