Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001819

Phytochemical name: Juglone

Synonymous chemical names:
Juglone, hydroxynaphthoquinone, juglone

External chemical identifiers:
CID:CID_3806, ChEMBL:CHEMBL43612, ChEBI:CHEBI:15794, ZINC:ZINC000000526257, FDASRS:W6Q80SK9L6, SureChEMBL:SCHEMBL34185, MolPort-000-725-926

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Chemical structure information

SMILES:
O=C1C=CC(=O)c2c1c(O)ccc2

InChI:
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

InChIKey:
KQPYUDDGWXQXHS-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6cO)ccc6

Functional groups:
O=C1C=CC(=O)cc1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.494

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Chemical structure download