8-(5-Oxooxolan-2-YL)octanoic acid

Details

• Internal ID: 5e6a88dc-b9cc-45fd-bd35-cee86adc2900
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 8-(5-oxooxolan-2-yl)octanoic acid
• SMILES (Canonical): C1CC(=O)OC1CCCCCCCC(=O)O
• SMILES (Isomeric): C1CC(=O)OC1CCCCCCCC(=O)O
• InChI: InChI=1S/C12H20O4/c13-11(14)7-5-3-1-2-4-6-10-8-9-12(15)16-10/h10H,1-9H2,(H,13,14)
• InChI Key: SAHSZEZNXHBRJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.00

Synonyms

• 53279-37-1
• DTXSID80850848

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	95.33%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.25%	92.26%
CHEMBL5255	O00206	Toll-like receptor 4	82.87%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.87%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.85%	83.82%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 71441938
• LOTUS: LTS0071033
• wikiData: Q82844215