[(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate

Details

• Internal ID: 00c391fd-1b62-4c2c-ae70-b488128de1ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=C)C=C)COC(=O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CCC(=C)C=C)/COC(=O)C)C
• InChI: InChI=1S/C17H26O2/c1-6-15(4)10-8-12-17(13-19-16(5)18)11-7-9-14(2)3/h6,9,12H,1,4,7-8,10-11,13H2,2-3,5H3/b17-12-
• InChI Key: GEYNKZNUVHPUPN-ATVHPVEESA-N
• Popularity: 1 reference 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.15%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.79%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.84%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.09%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.53%	91.24%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 101499971
• LOTUS: LTS0200841
• wikiData: Q105007410