1,8,15-Heptadecatriene-11,13-diyne

Details

• Internal ID: 8a915a7c-5f17-43fe-bbd8-af32f245282f
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Enynes
• IUPAC Name: heptadeca-1,8,15-trien-11,13-diyne
• SMILES (Canonical): CC=CC#CC#CCC=CCCCCCC=C
• SMILES (Isomeric): CC=CC#CC#CCC=CCCCCCC=C
• InChI: InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3
• InChI Key: OJWVHJFAQCYGMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂
• Molecular Weight: 226.36 g/mol
• Exact Mass: 226.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.00

Synonyms

• 64185-67-7
• 1,8,15-Heptadecartriene-11,13-diyne
• DTXSID40982715
• Heptadeca-1,8,15-triene-11,13-diyne

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
CHEMBL240	Q12809	HERG	93.03%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.58%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	88.52%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.92%	92.95%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.75%	96.42%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.46%	95.17%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	80.85%	85.40%
CHEMBL2885	P07451	Carbonic anhydrase III	80.19%	87.45%

Plants that contains it

• Dahlia merckii
• Erigeron philadelphicus
• Leucanthemum maximum
• Leucanthemum vulgare subsp. vulgare

Cross-Links

• PubChem: 149752
• LOTUS: LTS0212200
• wikiData: Q82969533