Summary

IMPPAT Phytochemical identifier: IMPHY000398

Phytochemical name: Isozeylanone

Synonymous chemical names:
isozeylanone, isozeylinone

External chemical identifiers:
CID:100947536, ZINC:ZINC000085950180

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Chemical structure information

SMILES:
CC1=C(CC2=CC(=O)c3c(C2=O)cccc3O)C(=O)c2c(C1=O)cccc2O

InChI:
InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3

InChIKey:
CEBZDZOZLNOOFL-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CC=O)ccC6=O))cccc6O)))))))))))C=O)ccC6=O))cccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CC2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CC(CC2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CC(C)C3CCCCC3C2C)C(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: 1.575

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Chemical structure download