Summary

IMPPAT Phytochemical identifier: IMPHY000741

Phytochemical name: Ketolactone

Synonymous chemical names:
ketolactone

Chemical structure information

SMILES:
CC1=CC(=O)c2c1cc1-c(cc2C)oc(=O)c1C

InChI:
InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3

InChIKey:
VNKUJZXHKKCWCV-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)cc5cc-ccc7C)))oc=O)c5C

Functional groups:
CC1=CC(=O)cc1, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cc3cc(=O)oc-3ccc21

Scaffold Graph/Node level:
OC1CC2CC3CCC(O)C3CCC2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Cycloheptafurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.431

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Chemical structure download