Heptadeca-9,16-dien-4,6-diyne-3,8-diol

Details

• Internal ID: 86055fa0-ebbc-409c-b45e-1eba5a80c6d9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-9,16-dien-4,6-diyne-3,8-diol
• SMILES (Canonical): CCC(C#CC#CC(C=CCCCCCC=C)O)O
• SMILES (Isomeric): CCC(C#CC#CC(C=CCCCCCC=C)O)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3,10,14,16-19H,1,4-9H2,2H3
• InChI Key: XVWSXBIPJCKJCU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.90

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	93.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.53%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	87.09%	87.45%
CHEMBL1937	Q92769	Histone deacetylase 2	87.01%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	83.23%	95.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.75%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.51%	96.95%
CHEMBL240	Q12809	HERG	82.43%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.27%	95.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.88%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	80.49%	90.17%

Plants that contains it

• Dendropanax arboreus
• Tridax procumbens

Cross-Links

• PubChem: 2985
• LOTUS: LTS0057777
• wikiData: Q105343226