methyl (15Z,17E)-18-bromooctadeca-15,17-dien-5,7-diynoate

Details

• Internal ID: 87145ec8-79a4-45c6-b0ae-26121f5c8cfc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (15Z,17E)-18-bromooctadeca-15,17-dien-5,7-diynoate
• SMILES (Canonical): COC(=O)CCCC#CC#CCCCCCCC=CC=CBr
• SMILES (Isomeric): COC(=O)CCCC#CC#CCCCCCC/C=C\C=C\Br
• InChI: InChI=1S/C19H25BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h12,14,16,18H,2-4,6,8,10,13,15,17H2,1H3/b14-12-,18-16+
• InChI Key: FNTJNYUUZXUSJG-WRKNTWFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅BrO₂
• Molecular Weight: 365.30 g/mol
• Exact Mass: 364.10379 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00

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
CHEMBL3060	Q9Y345	Glycine transporter 2	96.60%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.99%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.24%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.86%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.99%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.65%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.20%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11726332
• LOTUS: LTS0069151
• wikiData: Q104998502