8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid

Details

• Internal ID: 08ef7ad1-e08d-4f4d-b298-f4af0a424c64
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
• SMILES (Canonical): CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
• SMILES (Isomeric): CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)
• InChI Key: PMTMAFAPLCGXGK-UHFFFAOYSA-N
• Popularity: 184 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.70

Synonyms

• 12-OPDA
• 67204-66-4
• 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
• DTXSID60860829
• PD042166
• FT-0673441
• 8-[4-OXO-5-(PENT-2-EN-1-YL)CYCLOPENT-2-EN-1-YL]OCTANOIC ACID

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	95.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.60%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	89.52%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	84.14%	97.00%

Plants that contains it

• Arabidopsis thaliana
• Ipomoea tricolor
• Schistostephium crataegifolium

Cross-Links

• PubChem: 188366
• LOTUS: LTS0115182
• wikiData: Q105211731