(2E,4E,10Z)-1-pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one

Details

• Internal ID: e358c628-103e-4801-8d20-dabd94d388b2
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: (2E,4E,10Z)-1-pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one
• SMILES (Canonical): CCCC=CC#CCCC=CC=CC(=O)N1CCCC1
• SMILES (Isomeric): CCC/C=C\C#CCC/C=C/C=C/C(=O)N1CCCC1
• InChI: InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h4-5,10-12,15H,2-3,8-9,13-14,16-17H2,1H3/b5-4-,11-10+,15-12+
• InChI Key: JWHBEVMAHPNUBJ-JLSFJDPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO
• Molecular Weight: 271.40 g/mol
• Exact Mass: 271.193614421 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 4.30

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	96.27%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.34%	89.63%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.39%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	88.03%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.79%	96.61%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.27%	83.57%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.72%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.61%	98.75%
CHEMBL3691	Q13822	Autotaxin	80.19%	96.39%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.16%	94.33%

Plants that contains it

• Achillea erba-rotta

Cross-Links

• PubChem: 21681004
• LOTUS: LTS0085216
• wikiData: Q105136151