Summary

IMPPAT Phytochemical identifier: IMPHY007527

Phytochemical name: Isoimerubrine

Synonymous chemical names:
isoimerubrine

External chemical identifiers:
CID:9884814

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Chemical structure information

SMILES:
COc1cc2-c3nccc4c3c(-c2ccc1=O)c(OC)c(c4OC)OC

InChI:
InChI=1S/C20H17NO5/c1-23-14-9-12-10(5-6-13(14)22)16-15-11(7-8-21-17(12)15)18(24-2)20(26-4)19(16)25-3/h5-9H,1-4H3

InChIKey:
LSZCTBVMSGTFLL-UHFFFAOYSA-N

DeepSMILES:
COccc-cncccc6c-c9ccc%14=O)))))cOC))cc6OC)))OC

Functional groups:
c=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(cc1)-c1nccc3cccc-2c13

Scaffold Graph/Node level:
OC1CCC2C(CC1)C1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCC2C(CC1)C1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.115

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Chemical structure download