3,7,11,15-Tetramethylhexadec-2-enyl acetate

Details

• Internal ID: d0209434-1058-492d-b0de-25a393b8df3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-enyl acetate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C
• InChI: InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3
• InChI Key: JIGCTXHIECXYRJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₂
• Molecular Weight: 338.60 g/mol
• Exact Mass: 338.318480578 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.80

Synonyms

• 3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL ACETATE
• DTXSID90864239
• SB48302

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	94.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.60%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.00%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.02%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.09%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.69%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.44%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.09%	100.00%

Plants that contains it

• Chamaecyparis formosensis
• Myriophyllum verticillatum
• Oenanthe javanica
• Zanthoxylum beecheyanum

Cross-Links

• PubChem: 53425386
• LOTUS: LTS0163962
• wikiData: Q105129009