Summary

IMPPAT Phytochemical identifier: IMPHY001639

Phytochemical name: Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)-

Synonymous chemical names:
thalimicrinone

External chemical identifiers:
CID:158703, ChEMBL:CHEMBL73924, ZINC:ZINC000006018212, SureChEMBL:SCHEMBL9184934

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Chemical structure information

SMILES:
COc1ccc(cc1)C(=O)c1nccc2c1cc(OC)c(c2OC)OC

InChI:
InChI=1S/C20H19NO5/c1-23-13-7-5-12(6-8-13)18(22)17-15-11-16(24-2)20(26-4)19(25-3)14(15)9-10-21-17/h5-11H,1-4H3

InChIKey:
XQBHRWCIOAUHCK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))C=O)cncccc6ccOC))cc6OC)))OC

Functional groups:
cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1nccc2ccccc12

Scaffold Graph/Node level:
OC(C1CCCCC1)C1NCCC2CCCCC21

Scaffold Graph level:
CC(C1CCCCC1)C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.094

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Chemical structure download