Summary

IMPPAT Phytochemical identifier: IMPHY001614

Phytochemical name: Ungeremine

Synonymous chemical names:
ungeremine

External chemical identifiers:
CID:159646, ChEMBL:CHEMBL253553, ZINC:ZINC000004023694, SureChEMBL:SCHEMBL20741474, MolPort-039-337-144

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Chemical structure information

SMILES:
Oc1cc2CC[n+]3c2c(c1)c1cc2OCOc2cc1c3

InChI:
InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

InChIKey:
DFQOXFIPAAMFAU-UHFFFAOYSA-O

DeepSMILES:
OcccCC[n+]c5cc9)cccOCOc5cc9c%13

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4

Scaffold Graph/Node level:
C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23

Scaffold Graph level:
C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 1.722

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Chemical structure download