Pipertipine

Details

• Internal ID: eca07521-5b2e-4cf2-9590-d76d2e2e237b
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (E)-8-(1,3-benzodioxol-5-yl)-1-piperidin-1-yloct-7-en-1-one
• SMILES (Canonical): C1CCN(CC1)C(=O)CCCCCC=CC2=CC3=C(C=C2)OCO3
• SMILES (Isomeric): C1CCN(CC1)C(=O)CCCCC/C=C/C2=CC3=C(C=C2)OCO3
• InChI: InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+
• InChI Key: VIQYOKDVSJLKNG-WEVVVXLNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₃
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.19909372 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 4.40

Synonyms

• SCHEMBL23728189
• CHEBI:174440
• 1-[8-(3,4-Methylenedioxyphenyl)-7-octadecenoyl]piperidine
• (E)-8-(1,3-benzodioxol-5-yl)-1-piperidin-1-yloct-7-en-1-one
• 1-[8-(1,3-Benzodioxol-5-yl)-1-oxo-7-octadecenyl]piperidine, 9CI
• (7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one

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	96.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.57%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.73%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.96%	96.77%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	91.71%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.75%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.78%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.20%	96.25%
CHEMBL4208	P20618	Proteasome component C5	86.14%	90.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.78%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.71%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 11110295
• LOTUS: LTS0260205
• wikiData: Q76416658