(2,6-Dimethyl-10-methylidenedodeca-2,6,11-trienyl) acetate

Details

• Internal ID: dd4308c0-2fac-42e5-8e6c-33f407560b8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,6-dimethyl-10-methylidenedodeca-2,6,11-trienyl) acetate
• SMILES (Canonical): CC(=CCCC(=C)C=C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC(=CCCC(=C)C=C)CCC=C(C)COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18/h6,10,12H,1-2,7-9,11,13H2,3-5H3
• InChI Key: NOSOQGDGCLYEEI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50

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	92.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.95%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	86.82%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.93%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.96%	96.95%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.58%	82.05%

Plants that contains it

• Astrantia major
• Otoba novogranatensis
• Virola carinata
• Virola elongata

Cross-Links

• PubChem: 163085365
• LOTUS: LTS0219947
• wikiData: Q104170403