6-Hydroxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one

Details

• Internal ID: 986e0e85-6768-4ddf-9ff9-5f54a93256aa
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 6-hydroxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• SMILES (Canonical): CCCC1CC=CC(CCCC(=O)O1)O
• SMILES (Isomeric): CCCC1CC=CC(CCCC(=O)O1)O
• InChI: InChI=1S/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3
• InChI Key: SQAZDQDTNRHIGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.97%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.95%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.77%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.20%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.12%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4480506
• LOTUS: LTS0080485
• wikiData: Q104197505