Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017233

Phytochemical name: Fagaridine

Synonymous chemical names:
Isofagaridine, isofagaridine

External chemical identifiers:
CID:CID_177893, ChEMBL:CHEMBL305942, ChEBI:CHEBI:4967, ZINC:ZINC000000004996, SureChEMBL:SCHEMBL108986

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Chemical structure information

SMILES:
COc1ccc2c(c1O)c[n+](c1c2ccc2c1cc1c(c2)OCO1)C

InChI:
InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1

InChIKey:
RSCIYYHIBVZXDI-UHFFFAOYSA-O

DeepSMILES:
COcccccc6O))c[n+]cc6cccc6cccc6)OCO5))))))))))))C

Functional groups:
cOC, cO, 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: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP-Likeness score: 1.087

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Chemical structure download