(8R,9E,13Z)-8-hydroxypentadeca-9,13-dien-11-yn-2-one

Details

• Internal ID: 5919b745-c5c4-4423-af7b-3e3f1caa2fb5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (8R,9E,13Z)-8-hydroxypentadeca-9,13-dien-11-yn-2-one
• SMILES (Canonical): CC=CC#CC=CC(CCCCCC(=O)C)O
• SMILES (Isomeric): C/C=C\C#C/C=C/[C@@H](CCCCCC(=O)C)O
• InChI: InChI=1S/C15H22O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h3-4,9,12,15,17H,7-8,10-11,13H2,1-2H3/b4-3-,12-9+/t15-/m0/s1
• InChI Key: LIDVFDPYWJJTLV-OEFMQNLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80

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	96.93%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.14%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.79%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	86.12%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.97%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%

Plants that contains it

• Echinacea pallida

Cross-Links

• PubChem: 162851888
• LOTUS: LTS0205938
• wikiData: Q105152137