(E,2R)-16-bromohexadec-15-en-3,5,13-triyne-1,2-diol

Details

• Internal ID: 739a0458-3d15-4f8e-bf6e-b4837518e700
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (E,2R)-16-bromohexadec-15-en-3,5,13-triyne-1,2-diol
• SMILES (Canonical): C(CCCC#CC#CC(CO)O)CCC#CC=CBr
• SMILES (Isomeric): C(CCCC#CC#C[C@H](CO)O)CCC#C/C=C/Br
• InChI: InChI=1S/C16H19BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-6,15H2/b14-12+/t16-/m1/s1
• InChI Key: VNGBJHIEIWROOZ-WCRPCQDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉BrO₂
• Molecular Weight: 323.22 g/mol
• Exact Mass: 322.05684 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.45%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.84%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.28%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	84.37%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL3587	Q02750	Dual specificity mitogen-activated protein kinase kinase 1	82.27%	97.93%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.49%	95.52%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.31%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92033569
• LOTUS: LTS0239276
• wikiData: Q105289593