Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014011

Phytochemical name: Pilocarpine

Synonymous chemical names:
pilocarpine

External chemical identifiers:
CID:CID_5910, ChEMBL:CHEMBL550, ChEBI:CHEBI:8207, ZINC:ZINC000000075008, FDASRS:01MI4Q9DI3, SureChEMBL:SCHEMBL15146, MolPort-002-512-506

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Chemical structure information

SMILES:
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C

InChI:
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/s1

InChIKey:
QCHFTSOMWOSFHM-WPRPVWTQSA-N

DeepSMILES:
CC[C@@H]C=O)OC[C@@H]5Cccncn5C

Functional groups:
COC(=O)C, cnc, cn(C)c

Link to spectral information:
MSBNK-NaToxAq-NA002713, MSBNK-Washington_State_Univ-BML81955, MSBNK-Washington_State_Univ-BML81957, MSBNK-NaToxAq-NA003457, MSBNK-NaToxAq-NA003456, MSBNK-NaToxAq-NA003455, MSBNK-NaToxAq-NA003454, MSBNK-NaToxAq-NA003093, MSBNK-NaToxAq-NA003092, MSBNK-NaToxAq-NA003091, MSBNK-NaToxAq-NA003090, MSBNK-NaToxAq-NA003089, MSBNK-NaToxAq-NA003458, MSBNK-NaToxAq-NA002711, MSBNK-NaToxAq-NA002710, MSBNK-NaToxAq-NA002712, MSBNK-ACES_SU-AS000637, MSBNK-Eawag-EQ01076601, MSBNK-Eawag-EQ01076603, MSBNK-Eawag-EQ01076604, MSBNK-Eawag-EQ01076602, MSBNK-Eawag-EQ01076606, MSBNK-Eawag-EQ01076607, MSBNK-Eawag-EQ01076608, MSBNK-Eawag-EQ01076609, MSBNK-NaToxAq-NA002709, MSBNK-Eawag-EQ01076605

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(Cc2cnc[nH]2)CO1

Scaffold Graph/Node level:
OC1CC(CC2CNCN2)CO1

Scaffold Graph level:
CC1CCC(CC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: 1.252

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Chemical structure download