11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid

Details

• Internal ID: 80a562aa-9d80-46ba-826d-df7af2da87e0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid
• SMILES (Canonical): CCCCCC1C(O1)CC=CCC=CCCCCC(=O)O
• SMILES (Isomeric): CCCCC[C@@H]1[C@H](O1)CC=CCC=CCCCCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/t16-,17-/m1/s1
• InChI Key: TVHXKPMFCYEQTM-IAGOWNOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.90

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	97.83%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	91.19%	97.00%
CHEMBL230	P35354	Cyclooxygenase-2	90.83%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.34%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.91%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.58%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.09%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.33%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.66%	96.00%

Plants that contains it

• Colocasia antiquorum

Cross-Links

• PubChem: 162940776
• LOTUS: LTS0080697
• wikiData: Q105265309