Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005812

Phytochemical name: Eduline

Synonymous chemical names:
eduline, Eduline

External chemical identifiers:
CID:CID_622180, ChEMBL:CHEMBL1415524, ZINC:ZINC000000346083

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Chemical structure information

SMILES:
COc1ccc2c(c1)c(=O)cc(n2C)c1ccccc1

InChI:
InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3

InChIKey:
GFUAPSNFZWUMBP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)c=O)ccn6C))cccccc6

Functional groups:
cOC, cn(C)c, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)[nH]c2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)NC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Phenylquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: -0.211

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Chemical structure download