Summary

IMPPAT Phytochemical identifier: IMPHY010735

Phytochemical name: Murrangatin isovalerate

Synonymous chemical names:
murrangatin isovalerate

Chemical structure information

SMILES:
COc1ccc2c(c1C(C(=O)C(C)C)OC(=O)CC(C)C)oc(=O)cc2

InChI:
InChI=1S/C20H24O6/c1-11(2)10-16(22)26-20(18(23)12(3)4)17-14(24-5)8-6-13-7-9-15(21)25-19(13)17/h6-9,11-12,20H,10H2,1-5H3

InChIKey:
OBHRYPZHQYYDFI-UHFFFAOYSA-N

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

Functional groups:
CC(C)=O, COC(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: 0.953

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Chemical structure download