Summary

IMPPAT Phytochemical identifier: IMPHY008821

Phytochemical name: 8-Isopentenyllimettin

Synonymous chemical names:
8-isopentenyllimettin

Chemical structure information

SMILES:
COc1cc(OC)c2c(c1/C=CC(C)C)oc(=O)cc2

InChI:
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5-

InChIKey:
FFNZQIVNQOWUPG-WAYWQWQTSA-N

DeepSMILES:
COcccOC))ccc6/C=CCC)C)))))oc=O)cc6

Functional groups:
c/C=CC, 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: 1.441

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Chemical structure download