Dec-2-en-4,6-diynyl 3-methylbut-2-enoate

Details

• Internal ID: f212fd18-4b65-4e75-ae63-ecb37b167ff6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dec-2-en-4,6-diynyl 3-methylbut-2-enoate
• SMILES (Canonical): CCCC#CC#CC=CCOC(=O)C=C(C)C
• SMILES (Isomeric): CCCC#CC#CC=CCOC(=O)C=C(C)C
• InChI: InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,13H,4-5,12H2,1-3H3
• InChI Key: PIRJHHJSBOJPNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.81%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.66%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.02%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.91%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.82%	97.47%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 74105498
• LOTUS: LTS0260227
• wikiData: Q105209662