[(1R,4S,5R,6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

Details

• Internal ID: 1ddf8061-94c3-4292-b450-97061812a4fa
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(1R,4S,5R,6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
• SMILES (Canonical): CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5
• SMILES (Isomeric): CCCCC[C@H]1C=C[C@H]([C@H]([C@@H]1C(=O)N2CCCCC2)/C=C/C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5
• InChI: InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3/b15-12+/t25-,26+,27+,30+/m0/s1
• InChI Key: VNOOPTBSKLNJEH-YITBQXEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄N₂O₄
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.33010789 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 6.40

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	99.16%	89.63%
CHEMBL2581	P07339	Cathepsin D	98.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL240	Q12809	HERG	95.46%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.48%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.20%	96.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	90.53%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.99%	94.80%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.66%	91.81%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.11%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.03%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.80%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.22%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.06%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.79%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.64%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.32%	100.00%
CHEMBL5028	O14672	ADAM10	82.92%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.80%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.38%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.81%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.41%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.05%	94.73%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 11752742
• LOTUS: LTS0079763
• wikiData: Q105289814