Bohlmann K3505

Details

• Internal ID: fdffb903-72b9-4014-99b4-9c35b1350cd3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC=CC=CCCCCC=C
• SMILES (Isomeric): CC(=O)OC/C=C/C#CC#C/C=C/C=C/CCCCC=C
• InChI: InChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3/b9-8+,11-10+,17-16+
• InChI Key: SSVVJPYTBYRAMR-LXIBMNCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20

Synonyms

• NSC302302
• 5059-56-3
• NSC-302302

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.09%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.83%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.27%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.46%	86.33%

Plants that contains it

• Coreopsis venusta

Cross-Links

• PubChem: 5458643
• LOTUS: LTS0077220
• wikiData: Q105259990