(2E,6E,8E)-1-pyrrol-1-ylhexadeca-2,6,8-trien-10-yn-1-one

Details

• Internal ID: 5ea81749-a71e-4981-b62a-ea83d0b23b79
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles
• IUPAC Name: (2E,6E,8E)-1-pyrrol-1-ylhexadeca-2,6,8-trien-10-yn-1-one
• SMILES (Canonical): CCCCCC#CC=CC=CCCC=CC(=O)N1C=CC=C1
• SMILES (Isomeric): CCCCCC#C/C=C/C=C/CC/C=C/C(=O)N1C=CC=C1
• InChI: InChI=1S/C20H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14-19H,2-5,12-13H2,1H3/b9-8+,11-10+,17-14+
• InChI Key: GQXSUEBJBXDGSF-XQQYHSJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO
• Molecular Weight: 295.40 g/mol
• Exact Mass: 295.193614421 g/mol
• Topological Polar Surface Area (TPSA): 22.00 Ų
• XlogP: 5.70

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
CHEMBL230	P35354	Cyclooxygenase-2	97.56%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.49%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.87%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.06%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.65%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.49%	92.86%
CHEMBL1781	P11387	DNA topoisomerase I	81.16%	97.00%

Plants that contains it

• Achillea ageratifolia

Cross-Links

• PubChem: 13846806
• LOTUS: LTS0060561
• wikiData: Q105015608