Methyl 2-(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetate

Details

• Internal ID: 8ad3594c-0f08-4f7f-965e-41527c40ce8f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: methyl 2-(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetate
• SMILES (Canonical): COC(=O)CC1(C=CC(=O)CC1O)O
• SMILES (Isomeric): COC(=O)CC1(C=CC(=O)CC1O)O
• InChI: InChI=1S/C9H12O5/c1-14-8(12)5-9(13)3-2-6(10)4-7(9)11/h2-3,7,11,13H,4-5H2,1H3
• InChI Key: VNLGHFSUFFZLJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₅
• Molecular Weight: 200.19 g/mol
• Exact Mass: 200.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -1.00

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	97.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	91.85%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	88.92%	90.17%
CHEMBL4208	P20618	Proteasome component C5	85.67%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.93%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%

Plants that contains it

• Pseudogynoxys chenopodioides

Cross-Links

• PubChem: 14287059
• LOTUS: LTS0108255
• wikiData: Q105289700