Summary

IMPPAT Phytochemical identifier: IMPHY010032

Phytochemical name: 6-Hydroxy-5-methoxy-2-methyl-1,4-naphthoquinone

Synonymous chemical names:
2(or)3-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone(diomelquinone a), 2-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone

External chemical identifiers:
CID:13468236, ZINC:ZINC000013335079

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Chemical structure information

SMILES:
COc1c(O)ccc2c1C(=O)C=C(C2=O)C

InChI:
InChI=1S/C12H10O4/c1-6-5-9(14)10-7(11(6)15)3-4-8(13)12(10)16-2/h3-5,13H,1-2H3

InChIKey:
SGQDPZUGBQAVHM-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6C=O)C=CC6=O))C

Functional groups:
CC1=CC(=O)ccC1=O, cO, cOC

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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: 1.893

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Chemical structure download