(9E)-heptadeca-1,9,16-trien-4,6-diyn-3-one

Details

• Internal ID: 145fcb0b-9002-4b20-b8b3-307bf8f31000
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (9E)-heptadeca-1,9,16-trien-4,6-diyn-3-one
• SMILES (Canonical): C=CCCCCCC=CCC#CC#CC(=O)C=C
• SMILES (Isomeric): C=CCCCCC/C=C/CC#CC#CC(=O)C=C
• InChI: InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10+
• InChI Key: HLHBDMWPPKHNDQ-ZHACJKMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O
• Molecular Weight: 240.34 g/mol
• Exact Mass: 240.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.50

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
CHEMBL3060	Q9Y345	Glycine transporter 2	93.31%	99.17%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	90.10%	98.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.74%	96.95%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	86.16%	82.05%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.97%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.52%	97.21%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.97%	92.95%
CHEMBL2581	P07339	Cathepsin D	82.52%	98.95%
CHEMBL1824	P04626	Receptor protein-tyrosine kinase erbB-2	81.53%	95.29%
CHEMBL1781	P11387	DNA topoisomerase I	80.11%	97.00%

Plants that contains it

• Alloispermum integrifolium
• Artemisia capillaris
• Artemisia scoparia
• Eriocephalus africanus
• Schistostephium heptalobum
• Simsia dombeyana

Cross-Links

• PubChem: 6122993
• LOTUS: LTS0167772
• wikiData: Q105030152