IMPPAT Phytochemical information:
Pilocarpine
Summary
IMPPAT Phytochemical identifier: IMPHY006277
Phytochemical name: Pilocarpine
Synonymous chemical names:pilocarpine
External chemical identifiers:CID:5910, ChEMBL:CHEMBL550, ChEBI:8207, ZINC:ZINC000000075008, FDASRS:01MI4Q9DI3, SureChEMBL:SCHEMBL15146, MolPort-002-512-506
Chemical structure information
SMILES:
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1CInChI:
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1InChIKey:
QCHFTSOMWOSFHM-WPRPVWTQSA-NDeepSMILES:
CC[C@@H]C=O)OC[C@@H]5Cccncn5CFunctional groups:
COC(C)=O, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC(Cc2cnc[nH]2)CO1Scaffold Graph/Node level:
OC1CC(CC2CNCN2)CO1Scaffold Graph level:
CC1CCC(CC2CCCC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesNP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Histidine alkaloids
NP Classifier Class: Imidazole alkaloids
NP-Likeness score: 1.252
Chemical structure download