(2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-yne

Details

• Internal ID: 5818194e-dc81-4102-b5c0-9143636205de
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(2R,4R)-2,4-dihydroxyheptadec-16-ynyl] acetate
• SMILES (Canonical): CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H](C[C@@H](CCCCCCCCCCCC#C)O)O
• InChI: InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3/t18-,19-/m1/s1
• InChI Key: JAKAZHIACKJNNB-RTBURBONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₄
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.90

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	97.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.80%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.57%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.15%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.76%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.44%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.22%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.06%	85.14%

Plants that contains it

• Persea americana

Cross-Links

• PubChem: 9973671
• LOTUS: LTS0052147
• wikiData: Q105123809