Summary

IMPPAT Phytochemical identifier: IMPHY003551

Phytochemical name: 3-Chloro-5-hydroxy-2-methylnaphthalene-1,4-dione

Synonymous chemical names:
3-chloroplumbagin

External chemical identifiers:
CID:338719, ZINC:ZINC000001585084, SureChEMBL:SCHEMBL5174518

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Chemical structure information

SMILES:
CC1=C(Cl)C(=O)c2c(C1=O)cccc2O

InChI:
InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3

InChIKey:
LHPOSZYLQOYNDN-UHFFFAOYSA-N

DeepSMILES:
CC=CCl)C=O)ccC6=O))cccc6O

Functional groups:
CC1=C(Cl)C(=O)ccC1=O, 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: 1.234

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Chemical structure download