21-(2-Furyl)henicosa-5,7-diynoic acid

Details

• Internal ID: 34d74402-f417-46d7-bce4-f7d76a63d15e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 21-(furan-2-yl)henicosa-5,7-diynoic acid
• SMILES (Canonical): C1=COC(=C1)CCCCCCCCCCCCCC#CC#CCCCC(=O)O
• SMILES (Isomeric): C1=COC(=C1)CCCCCCCCCCCCCC#CC#CCCCC(=O)O
• InChI: InChI=1S/C25H36O3/c26-25(27)22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20-24-21-19-23-28-24/h19,21,23H,1-7,9,11,13,15-18,20,22H2,(H,26,27)
• InChI Key: TUQJMXYGPHWZQQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 8.30

Synonyms

• 21-Furan-2-yl-heneicosa-5,7-diynoic 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.56%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	84.51%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.94%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	81.49%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.27%	96.00%

Plants that contains it

• Polyalthia evecta

Cross-Links

• PubChem: 489938
• LOTUS: LTS0125107
• wikiData: Q105264952