12-(3-Ethyloxiran-2-yl)dodeca-7,10-dienoic acid

Details

• Internal ID: 6cb91915-3691-4500-aca9-4855c7975597
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 12-(3-ethyloxiran-2-yl)dodeca-7,10-dienoic acid
• SMILES (Canonical): CCC1C(O1)CC=CCC=CCCCCCC(=O)O
• SMILES (Isomeric): CCC1C(O1)CC=CCC=CCCCCCC(=O)O
• InChI: InChI=1S/C16H26O3/c1-2-14-15(19-14)12-10-8-6-4-3-5-7-9-11-13-16(17)18/h3-4,8,10,14-15H,2,5-7,9,11-13H2,1H3,(H,17,18)
• InChI Key: DEYUZONFWPPQHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.00

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	96.83%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	89.41%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.11%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	82.15%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.65%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

Plants that contains it

• Galeopsis bifida

Cross-Links

• PubChem: 162979226
• LOTUS: LTS0135189
• wikiData: Q105028561