Summary
IMPPAT Phytochemical identifier: IMPHY006342
Phytochemical name: Piperlongumine
Synonymous chemical names:piperlongumine, piplartine
External chemical identifiers:CID:637858, ChEMBL:CHEMBL465843, ChEBI:8241, ZINC:ZINC000000899053, FDASRS:SGD66V4SVJ, SureChEMBL:SCHEMBL173092, MolPort-001-741-398
Chemical structure information
SMILES:
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OCInChI:
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+InChIKey:
VABYUUZNAVQNPG-BQYQJAHWSA-NDeepSMILES:
COccc/C=C/C=O)NCCC=CC6=O))))))))))ccc6OC)))OCFunctional groups:
c/C=C/C(=O)N1CCC=CC1=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CCCN1C(=O)C=Cc1ccccc1Scaffold Graph/Node level:
OC1CCCCN1C(O)CCC1CCCCC1Scaffold Graph level:
CC1CCCCC1C(C)CCC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Cinnamic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP-Likeness score: 0.8
Chemical structure download
