Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016653

Phytochemical name: Nitidine

Synonymous chemical names:
nitidine, Nitidine

External chemical identifiers:
CID:CID_4501, ChEMBL:CHEMBL176008, ChEBI:CHEBI:7578, ZINC:ZINC000000898732, FDASRS:933301178Z, SureChEMBL:SCHEMBL8014101

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Chemical structure information

SMILES:
COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1

InChI:
InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1

InChIKey:
KKMPSGJPCCJYRV-UHFFFAOYSA-N

DeepSMILES:
COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9

Functional groups:
cOC, c[n+](C)c, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP-Likeness score: 0.866

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Chemical structure download