[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate

Details

• Internal ID: bfa9b664-ae39-4332-845d-c5e5c0a95991
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate
• SMILES (Canonical): CC(=O)OCCCCCCCCCCC(C#CC#CC(C=C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OCCCCCCCCCC[C@@H](C#CC#C[C@H](C=C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H34O6/c1-5-23(29-21(3)26)16-13-14-18-24(30-22(4)27)17-12-10-8-6-7-9-11-15-19-28-20(2)25/h5,23-24H,1,6-12,15,17,19H2,2-4H3/t23-,24-/m0/s1
• InChI Key: BAXRFCYMORJODF-ZEQRLZLVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 5.40

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	96.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.01%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.80%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.70%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.70%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.64%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.45%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	80.67%	87.45%

Plants that contains it

• Cussonia zimmermannii

Cross-Links

• PubChem: 162995571
• LOTUS: LTS0172208
• wikiData: Q104922525