10-Oxooctadec-8-en-6-ynoic acid

Details

• Internal ID: 5c3c4bab-b49b-402f-b89d-8fd3b56adc4b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 10-oxooctadec-8-en-6-ynoic acid
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21)
• InChI Key: FHISTCNLGBJMKN-UHFFFAOYSA-N
• Popularity: 2 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: 5.00

Synonyms

• 117240-53-6
• DTXSID50723656

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
CHEMBL230	P35354	Cyclooxygenase-2	99.36%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	97.16%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.43%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.45%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.81%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	86.30%	97.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.41%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.80%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.86%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.44%	96.00%

Plants that contains it

• Monoclea forsteri

Cross-Links

• PubChem: 57357377
• LOTUS: LTS0221260
• wikiData: Q82663529