4-Heptadecylidene-5-methyl-3,4-dihydro-2H-pyrrole

Details

• Internal ID: ae5bf108-3f7a-4d37-b3c4-99a69faac1e1
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: 4-heptadecylidene-5-methyl-2,3-dihydropyrrole
• SMILES (Canonical): CCCCCCCCCCCCCCCCC=C1CCN=C1C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCC=C1CCN=C1C
• InChI: InChI=1S/C22H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21(22)2/h18H,3-17,19-20H2,1-2H3
• InChI Key: YTIMJDBYTSJTGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₁N
• Molecular Weight: 319.60 g/mol
• Exact Mass: 319.323900312 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 8.80

Synonyms

• 4-Heptadecylidene-5-methyl-3,4-dihydro-2H-pyrrole
• DTXSID20796872

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
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.58%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.04%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.18%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.81%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.15%	90.08%
CHEMBL240	Q12809	HERG	83.33%	89.76%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.03%	86.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.65%	92.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71374074
• LOTUS: LTS0068955
• wikiData: Q82767859