Summary

IMPPAT Phytochemical identifier: IMPHY002753

Phytochemical name: Liriodenine

Synonymous chemical names:
liriodenine, oxoushinsuine (liriodenine), oxoushinsunine

External chemical identifiers:
CID:10144, ChEMBL:CHEMBL37736, ChEBI:70649, ZINC:ZINC000000006256, FDASRS:E134R7X4O9, SureChEMBL:SCHEMBL165803, MolPort-005-981-187

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Chemical structure information

SMILES:
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1

InChI:
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2

InChIKey:
MUMCCPUVOAUBAN-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6-ccc%10nccc6ccc%10OCO5

Functional groups:
c1cOCO1, cC(c)=O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3

Scaffold Graph/Node level:
OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.106

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Chemical structure download