Summary

IMPPAT Phytochemical identifier: IMPHY005649

Phytochemical name: Pycnarrhine

Synonymous chemical names:
pycnarrhine

External chemical identifiers:
CID:20056242, ChEMBL:CHEMBL1618006, ChEBI:70634

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Chemical structure information

SMILES:
COc1cc2CC[N+](=Cc2cc1O)C

InChI:
InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1

InChIKey:
KOMKGIRKSWCPSF-UHFFFAOYSA-O

DeepSMILES:
COcccCC[N+]=Cc6cc%10O)))))C

Functional groups:
cC=[N+](C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=[NH+]CCc2ccccc21

Scaffold Graph/Node level:
C1CCC2CNCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 2.086

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Chemical structure download