Summary

IMPPAT Phytochemical identifier: IMPHY014194

Phytochemical name: 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone

Synonymous chemical names:
2,3-dimethyl-5-hydroxy-1,4-naphthoquinone

External chemical identifiers:
CID:10821969, ChEBI:173556, ZINC:ZINC000014448051, SureChEMBL:SCHEMBL5793791

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Chemical structure information

SMILES:
O=C1C(=C(C)C(=O)c2c1cccc2O)C

InChI:
InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3

InChIKey:
WBPHCLSNRLPSPK-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)cc6cccc6O)))))))))C

Functional groups:
CC1=C(C)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: 1.249

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Chemical structure download