(8E,10E)-14-Oxo-8,10-heptadecadiene-4,6-diyne-1-ol

Details

• Internal ID: b262ff27-0d4b-4fdc-be2c-1d322366b515
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (7E,9E)-17-hydroxyheptadeca-7,9-dien-11,13-diyn-4-one
• SMILES (Canonical): CCCC(=O)CCC=CC=CC#CC#CCCCO
• SMILES (Isomeric): CCCC(=O)CC/C=C/C=C/C#CC#CCCCO
• InChI: InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3/b6-4+,10-8+
• InChI Key: LNUGFLAFCOXHNN-ONNLMXTPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00

Synonyms

• 17-Hydroxy-7,9-heptadecadiene-11,13-diyn-4-one
• (8E,10E)-14-Oxo-8,10-heptadecadiene-4,6-diyne-1-ol

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
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.30%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.72%	92.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.31%	92.08%

Plants that contains it

• Cicuta virosa
• Oenanthe crocata

Cross-Links

• PubChem: 44359771
• NPASS: NPC284224
• ChEMBL: CHEMBL342676
• LOTUS: LTS0194749
• wikiData: Q105154503