Summary

IMPPAT Phytochemical identifier: IMPHY000223

Phytochemical name: 2-Hydroxy-3-methyl-1,4-naphthoquinone

Synonymous chemical names:
phthiocol

External chemical identifiers:
CID:10221

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Chemical structure information

SMILES:
O=C1C(=O)C(=C(c2c1cccc2)O)C

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

InChIKey:
BGVCGTNXEKDVCB-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)C=Ccc6cccc6))))))O))C

Functional groups:
CC1=C(O)ccC(=O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccccc2C1=O

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1O

Scaffold Graph level:
CC1CCC2CCCCC2C1C

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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: 0.801

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Chemical structure download