Summary

IMPPAT Phytochemical identifier: IMPHY000879

Phytochemical name: Isomeranzin

Synonymous chemical names:
isomeranzin

External chemical identifiers:
CID:473252, ChEMBL:CHEMBL1718459, ZINC:ZINC000005962466, MolPort-029-887-086

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Chemical structure information

SMILES:
COc1ccc2c(c1CC(=O)C(C)C)oc(=O)cc2

InChI:
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3

InChIKey:
OMOYQLRHKFGVGN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=O)CC)C)))))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.085

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Chemical structure download