4-Hydroxy-8-methyloxocan-2-one

Details

• Internal ID: 7cf018bf-b819-445b-a22c-9d31ac139143
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 4-hydroxy-8-methyloxocan-2-one
• SMILES (Canonical): CC1CCCC(CC(=O)O1)O
• SMILES (Isomeric): CC1CCCC(CC(=O)O1)O
• InChI: InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3
• InChI Key: RSPQQWZIZCUGNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.70

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.83%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.75%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.20%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78385790
• LOTUS: LTS0219944
• wikiData: Q105244807