Summary

IMPPAT Phytochemical identifier: IMPHY001830

Phytochemical name: 5,6-Dihydrodibenzo(a,g)quinolizinium

Synonymous chemical names:
protoberberine

External chemical identifiers:
CID:114943, SureChEMBL:SCHEMBL918329

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Chemical structure information

SMILES:
c1ccc2-c3cc4ccccc4c[n+]3CCc2c1

InChI:
InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1

InChIKey:
UICBHOXXGLYZJH-UHFFFAOYSA-N

DeepSMILES:
cccc-cccccccc6c[n+]%10CCc%14c%18

Functional groups:
c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 0.892

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Chemical structure download