Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012853

Phytochemical name: Isomurralonginol isovalerate

Synonymous chemical names:
isomurralonginol isovalerate, Isomurralonginol isovalerate

External chemical identifiers:
CID:CID_45359775

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Chemical structure information

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

InChI:
InChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3

InChIKey:
CSGAUVGJICYHPH-UHFFFAOYSA-N

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

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

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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: 1.203

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Chemical structure download