Summary

IMPPAT Phytochemical identifier: IMPHY005091

Phytochemical name: 2-Methoxy-1,4-naphthoquinone

Synonymous chemical names:
2-methoxy-1,4-naphthoquinone, 2-methoxy-1,4-napthoquinone, 2-methoxy-14-naphthoquinone

External chemical identifiers:
CID:16871, ChEMBL:CHEMBL106562, ChEBI:69522, ZINC:ZINC000002566243, FDASRS:39020BUT1D, SureChEMBL:SCHEMBL571061, MolPort-000-181-399

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)cccc2

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

InChIKey:
OBGBGHKYJAOXRR-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccc6

Functional groups:
COC1=CC(=O)ccC1=O

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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: 1.309

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Chemical structure download