(4E,6E,12S)-tetradeca-4,6-dien-8,10-diyne-1,12-diol

Details

• Internal ID: b9718198-d588-4aa4-a399-d403cced7769
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (4E,6E,12S)-tetradeca-4,6-dien-8,10-diyne-1,12-diol
• SMILES (Canonical): CCC(C#CC#CC=CC=CCCCO)O
• SMILES (Isomeric): CC[C@@H](C#CC#C/C=C/C=C/CCCO)O
• InChI: InChI=1S/C14H18O2/c1-2-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h3-5,7,14-16H,2,9,11,13H2,1H3/b4-3+,7-5+/t14-/m0/s1
• InChI Key: DIGBHCWZAVSTEW-NLWSZQFISA-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): 40.50 Ų
• XlogP: 2.30

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	93.02%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.94%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.36%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	86.74%	87.45%
CHEMBL2581	P07339	Cathepsin D	86.32%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	86.11%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.90%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.67%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.58%	95.58%

Plants that contains it

• Cotula coronopifolia

Cross-Links

• PubChem: 163040115
• LOTUS: LTS0078183
• wikiData: Q105181210