Summary

IMPPAT Phytochemical identifier: IMPHY001191

Phytochemical name: Plumbagin

Synonymous chemical names:
2-methyl-5-hydroxy-1,4-naphthoquinone (plumbagin), 2-methyl-5-hydroxy-1,4-naphthoquinone(plumbagin), plumbagin, plumbagin(2-methyl-5-hydroxynaphthoquinone), plumbagin(5-hydroxy-2-methyl-1,4-naphthoquinone)

External chemical identifiers:
CID:10205, ChEMBL:CHEMBL295316, ChEBI:8273, ZINC:ZINC000000058187, FDASRS:YAS4TBQ4OQ, SureChEMBL:SCHEMBL34186, MolPort-000-165-362

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Chemical structure information

SMILES:
CC1=CC(=O)c2c(C1=O)cccc2O

InChI:
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

InChIKey:
VCMMXZQDRFWYSE-UHFFFAOYSA-N

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

Functional groups:
CC1=CC(=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: Naphthalenes and derivatives, Naphthoquinones

NP-Likeness score: 1.771

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Chemical structure download