(E,8R)-8-hydroxytetradec-9-en-11,13-diyn-2-one

Details

• Internal ID: 62079308-db38-42a6-9ba0-c3fde41dbd16
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,8R)-8-hydroxytetradec-9-en-11,13-diyn-2-one
• SMILES (Canonical): CC(=O)CCCCCC(C=CC#CC#C)O
• SMILES (Isomeric): CC(=O)CCCCC[C@H](/C=C/C#CC#C)O
• InChI: InChI=1S/C14H18O2/c1-3-4-5-8-11-14(16)12-9-6-7-10-13(2)15/h1,8,11,14,16H,6-7,9-10,12H2,2H3/b11-8+/t14-/m0/s1
• InChI Key: VOJIMVBNCSNSBJ-ZHZWZMEUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00

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	96.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.00%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.39%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.49%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.98%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.92%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.41%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.25%	89.34%
CHEMBL1829	O15379	Histone deacetylase 3	81.03%	95.00%

Plants that contains it

• Echinacea pallida

Cross-Links

• PubChem: 121490004
• LOTUS: LTS0245203
• wikiData: Q105290204