Methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate

Details

• Internal ID: eddb23ae-e225-4680-bbec-72481515355c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
• InChI: InChI=1S/C9H14O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h12H,2-6H2,1H3
• InChI Key: UYLWRBIQRPNVNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.20 g/mol
• Exact Mass: 186.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.00

Synonyms

• Methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
• 4-Hydroxy-4-(methoxycarbonylmethyl)cyclohexanone
• Methyl 1-hydroxy-4-oxocyclohexaneacetate
• Methyl (1-hydroxy-4-oxocyclohexyl)acetate
• orb1984243
• DTXSID80558458
• HY-N8797
• AKOS016006336
• FS-9055
• DA-65374
• CS-0149090

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
CHEMBL4040	P28482	MAP kinase ERK2	97.15%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%

Plants that contains it

• Jacobaea argunensis
• Pseudogynoxys chenopodioides

Cross-Links

• PubChem: 14287058
• LOTUS: LTS0026873
• wikiData: Q72484778