Summary

IMPPAT Phytochemical identifier: IMPHY013131

Phytochemical name: Isomurralonginol acetate

Synonymous chemical names:
isomurralonginol acetate

External chemical identifiers:
CID:13917402, MolPort-039-142-063

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Chemical structure information

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

InChI:
InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3

InChIKey:
KJRYZFDEVYMOEY-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, 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: 1.404

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Chemical structure download