Methyl 18-bromo-13E,17E-octadecatrien-5,7,15-triynoate

Details

• Internal ID: 0b397b5e-d18e-4e6d-9411-9781e52da13a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (13E,17E)-18-bromooctadeca-13,17-dien-5,7,15-triynoate
• SMILES (Canonical): COC(=O)CCCC#CC#CCCCCC=CC#CC=CBr
• SMILES (Isomeric): COC(=O)CCCC#CC#CCCCC/C=C/C#C/C=C/Br
• InChI: InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h8,10,16,18H,2-4,6,13,15,17H2,1H3/b10-8+,18-16+
• InChI Key: GBLZMTKCMWRDCN-ISCDPQFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁BrO₂
• Molecular Weight: 361.30 g/mol
• Exact Mass: 360.07249 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.40

Synonyms

• LMFA01090132

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	95.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.57%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.58%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.70%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.32%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.44%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.47%	98.95%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.27%	95.52%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.25%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10428646
• LOTUS: LTS0096896
• wikiData: Q76415647