2,7-Dimethylocta-2,6-dienyl 3-methylbutanoate

Details

• Internal ID: 0dcbbfba-1ecc-4498-91ef-a48ffb14c1a7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC(=CCCC=C(C)C)C
• SMILES (Isomeric): CC(C)CC(=O)OCC(=CCCC=C(C)C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3
• InChI Key: VKULUTKCTSMXPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70

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
CHEMBL4040	P28482	MAP kinase ERK2	94.27%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.08%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.55%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.51%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.30%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.70%	94.33%

Plants that contains it

• Artemisia siversiana

Cross-Links

• PubChem: 163013696
• LOTUS: LTS0037085
• wikiData: Q105288095