3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate

Details

• Internal ID: 6cf6efb7-ae31-4dac-ae27-28f6cc3af0ff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3-oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
• SMILES (Canonical): CC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C
• SMILES (Isomeric): CC#CC#CC#CC=CCCC(=O)CCOC(=O)CC(C)C
• InChI: InChI=1S/C19H22O3/c1-4-5-6-7-8-9-10-11-12-13-18(20)14-15-22-19(21)16-17(2)3/h10-11,17H,12-16H2,1-3H3
• InChI Key: WMXIJAYFGVPAFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50

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	95.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.07%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.44%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.43%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.31%	96.47%
CHEMBL2581	P07339	Cathepsin D	83.14%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162985929
• LOTUS: LTS0135860
• wikiData: Q105308897