Summary

IMPPAT Phytochemical identifier: IMPHY003123

Phytochemical name: 1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-

Synonymous chemical names:
thalactamine

External chemical identifiers:
CID:3084401

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Chemical structure information

SMILES:
COc1cc2c(c(c1OC)OC)ccn(c2=O)C

InChI:
InChI=1S/C13H15NO4/c1-14-6-5-8-9(13(14)15)7-10(16-2)12(18-4)11(8)17-3/h5-7H,1-4H3

InChIKey:
XFRIKMYFPGKPAP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC)))ccnc6=O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]ccc2ccccc12

Scaffold Graph/Node level:
OC1NCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.193

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Chemical structure download