Summary

IMPPAT Phytochemical identifier: IMPHY009941

Phytochemical name: Eleutherin

Synonymous chemical names:
eleutherin

External chemical identifiers:
CID:10166, ChEMBL:CHEMBL594153, ChEBI:4774, FDASRS:9J86WO1VYK

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Chemical structure information

SMILES:
COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C

InChI:
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1

InChIKey:
IAJIIJBMBCZPSW-DTWKUNHWSA-N

DeepSMILES:
COcccccc6C=O)C=CC6=O))C[C@@H]O[C@@H]6C)))C

Functional groups:
CC1=C(C)C(=O)ccC1=O, COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(COCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2COCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isochromanequinones

ClassyFire Subclass: Benzoisochromanequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.496

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Chemical structure download