Summary

IMPPAT Phytochemical identifier: IMPHY007198

Phytochemical name: Isoimperatorin

Synonymous chemical names:
isoimperatorin

External chemical identifiers:
CID:68081, ChEMBL:CHEMBL448060, ChEBI:66071, ZINC:ZINC000000296185, FDASRS:0ZMV066080, SureChEMBL:SCHEMBL15090959, MolPort-001-740-269

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Chemical structure information

SMILES:
CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C

InChI:
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3

InChIKey:
IGWDEVSBEKYORK-UHFFFAOYSA-N

DeepSMILES:
CC=CCOccccoc5ccc9ccc=O)o6))))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.427

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Chemical structure download