5-Hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one

Details

• Internal ID: d6aa5ced-6ba7-4d2d-a6a1-3f3a00e2c160
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
• SMILES (Canonical): CC1CCC(C=CC=CC(=O)O1)O
• SMILES (Isomeric): CC1CCC(C=CC=CC(=O)O1)O
• InChI: InChI=1S/C10H14O3/c1-8-6-7-9(11)4-2-3-5-10(12)13-8/h2-5,8-9,11H,6-7H2,1H3
• InChI Key: SEURXENDYJJSDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50

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
CHEMBL4040	P28482	MAP kinase ERK2	91.18%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.45%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.36%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.95%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.75%	97.09%

Plants that contains it

• Cirsium arvense

Cross-Links

• PubChem: 123863605
• LOTUS: LTS0241406
• wikiData: Q104197228