(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne

Details

• Internal ID: ef34b22e-d0e4-44ca-bffa-08a121bcabcb
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Enynes
• IUPAC Name: (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
• SMILES (Canonical): CC#CC#CC#CC=CC=CCCCCC=C
• SMILES (Isomeric): CC#CC#CC#C/C=C/C=C/CCCCC=C
• InChI: InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+
• InChI Key: LEQCZKIMKYGCIQ-TZSXFDEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.60

Synonyms

• (7E,9E)-1,7,9-Heptadecatriene-11,13,15-triyne
• DTXSID601253664
• (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
• 41688-30-6

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
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	86.87%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.83%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.64%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.62%	97.34%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.43%	89.34%
CHEMBL242	Q92731	Estrogen receptor beta	80.61%	98.35%

Plants that contains it

• Artemisia vulgaris
• Artemisia vulgaris subsp. vulgaris
• Centaurea diluta
• Jacobaea vulgaris
• Leucanthemum vulgare subsp. vulgare
• Solidago nemoralis

Cross-Links

• PubChem: 14409592
• LOTUS: LTS0273836
• wikiData: Q76423792