23-(Furan-2-yl)tricosa-5,7-diynoic acid

Details

• Internal ID: f375b819-61a1-41fc-bc29-6b5907dc71bd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 23-(furan-2-yl)tricosa-5,7-diynoic acid
• SMILES (Canonical): C1=COC(=C1)CCCCCCCCCCCCCCCC#CC#CCCCC(=O)O
• SMILES (Isomeric): C1=COC(=C1)CCCCCCCCCCCCCCCC#CC#CCCCC(=O)O
• InChI: InChI=1S/C27H40O3/c28-27(29)24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-26-23-21-25-30-26/h21,23,25H,1-9,11,13,15,17-20,22,24H2,(H,28,29)
• InChI Key: LQBGPVCHVSVDIJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₃
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.29774513 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 9.40

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
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 suberosa

Cross-Links

• PubChem: 10476795
• LOTUS: LTS0039482
• wikiData: Q105155465