Colnelenic acid

Details

• Internal ID: d3c2961d-39e6-41f3-8df1-3870e4f8613d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid
• SMILES (Canonical): CCC=CCC=CC=COC=CCCCCCCC(=O)O
• SMILES (Isomeric): CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
• InChI Key: OYKAXBUWOIRLGF-VMBRNALUSA-N
• Popularity: 9 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): 46.50 Ų
• XlogP: 5.20

Synonyms

• 52591-16-9
• (E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid
• 9-[1'E,3'Z,6'Z-trien-1'-yloxy]-non-8E-enoic acid
• (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid
• acide colnelenique
• (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate
• SCHEMBL12317625
• CHEBI:60959
• DTXSID801189924
• LMFA10000002
• (2'E,4'Z,7'Z,8E)-Colnelenic acid
• Q27130329
• (8E)-9-[(1E,3Z,6Z)-1,3,6-Nonatrien-1-yloxy]-8-nonenoic acid
• (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic 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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.73%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.24%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.01%	96.95%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.55%	90.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.90%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.80%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.09%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.07%	92.26%

Plants that contains it

• Arabidopsis thaliana
• Solanum tuberosum

Cross-Links

• PubChem: 6441679
• LOTUS: LTS0072152
• wikiData: Q27130329