Summary

IMPPAT Phytochemical identifier: IMPHY010766

Phytochemical name: Murrangatin acetate

Synonymous chemical names:
murrangatin acetate

Chemical structure information

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

InChI:
InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3

InChIKey:
VLHOVPZUSXEINR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=O)CC)C)))OC=O)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: 1.155

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Chemical structure download