Summary

IMPPAT Phytochemical identifier: IMPHY013554

Phytochemical name: 6-(1,8-Dihydroxy-6-methylnaphthalen-2-yl)-5-hydroxy-2-methylnaphthalene-1,4-dione

Synonymous chemical names:
ebenone

External chemical identifiers:
CID:86103922, ZINC:ZINC000015148896

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)ccc(c2O)c1ccc2c(c1O)C(=O)C=C(C2=O)C

InChI:
InChI=1S/C22H16O5/c1-10-7-12-3-4-13(21(26)18(12)16(23)8-10)14-5-6-15-19(22(14)27)17(24)9-11(2)20(15)25/h3-9,23,26-27H,1-2H3

InChIKey:
AUDXGGMYRPKMIO-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)cccc6O))cccccc6O))C=O)C=CC6=O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc(-c3ccc4ccccc4c3)ccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CC(C3CCC4CCCCC4C3)CCC12

Scaffold Graph level:
CC1CCC(C)C2CC(C3CCC4CCCCC4C3)CCC12

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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: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.435

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Chemical structure download