Summary

IMPPAT Phytochemical identifier: IMPHY008287

Phytochemical name: Hallacridone

Synonymous chemical names:
hallacridone

External chemical identifiers:
CID:14380428, ChEBI:170087

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Chemical structure information

SMILES:
CC(=O)c1oc2c(c1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2

InChI:
InChI=1S/C18H13NO4/c1-9(20)14-7-11-15(23-14)8-13(21)16-17(11)19(2)12-6-4-3-5-10(12)18(16)22/h3-8,21H,1-2H3

InChIKey:
GZVRDNACRGJZNW-UHFFFAOYSA-N

DeepSMILES:
CC=O)coccc5)cccc6)O))c=O)ccn6C))cccc6

Functional groups:
c=O, cC(C)=O, cO, cn(c)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c1ccc1occc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 0.603

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Chemical structure download