3-Hydroxy-1-(1-hydroxy-5-oxodeca-6,8-dien-3-yl)oxydec-8-en-5-one

Details

• Internal ID: b91a8dbf-377e-495b-aaa2-1a36939b5ffc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-hydroxy-1-(1-hydroxy-5-oxodeca-6,8-dien-3-yl)oxydec-8-en-5-one
• SMILES (Canonical): CC=CCCC(=O)CC(CCOC(CCO)CC(=O)C=CC=CC)O
• SMILES (Isomeric): CC=CCCC(=O)CC(CCOC(CCO)CC(=O)C=CC=CC)O
• InChI: InChI=1S/C20H32O5/c1-3-5-7-9-17(22)15-19(24)12-14-25-20(11-13-21)16-18(23)10-8-6-4-2/h3-6,8,10,19-21,24H,7,9,11-16H2,1-2H3
• InChI Key: FHVJDKSMQGYUHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.60

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	95.73%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.51%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.90%	89.34%
CHEMBL2581	P07339	Cathepsin D	85.65%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.46%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.17%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.92%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.00%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.38%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.21%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815909
• LOTUS: LTS0075419
• wikiData: Q103819017