piperine   

GtoPdb Ligand ID: 2489

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 38.77
Molecular weight 285.14
XLogP 2.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2
Isomeric SMILES O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
InChI Key MXXWOMGUGJBKIW-YPCIICBESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Database Links
BindingDB Ligand 50148573
CAS Registry No. 94-62-2 (source: Scifinder)
ChEMBL Ligand CHEMBL43185
GtoPdb PubChem SID 53801087
PubChem CID 638024
RCSB PDB Ligand AYR
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Wikipedia Piperine