Summary

IMPPAT Phytochemical identifier: IMPHY008152

Phytochemical name: 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-4-(3-methyl-2-butenyl)-

Synonymous chemical names:
alloimperatorin methyl, alloimperatorin methyl ether

External chemical identifiers:
CID:625070, ZINC:ZINC000013311174

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Chemical structure information

SMILES:
COc1c2oc(=O)ccc2c(c2c1occ2)CC=C(C)C

InChI:
InChI=1S/C17H16O4/c1-10(2)4-5-11-12-6-7-14(18)21-16(12)17(19-3)15-13(11)8-9-20-15/h4,6-9H,5H2,1-3H3

InChIKey:
IJGVCIJASVIUAA-UHFFFAOYSA-N

DeepSMILES:
COccoc=O)ccc6ccc%10occ5)))))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.819

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Chemical structure download