Summary

IMPPAT Phytochemical identifier: IMPHY003201

Phytochemical name: Ammifurin

Synonymous chemical names:
ammifurin

External chemical identifiers:
CID:3080647

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Chemical structure information

SMILES:
COc1c2ccc(=O)oc2c(c2c1cco2)OC.COc1c2ccc(=O)oc2cc2c1cco2

InChI:
InChI=1S/C13H10O5.C12H8O4/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11;1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h3-6H,1-2H3;2-6H,1H3

InChIKey:
GIQRBVVYHBZHIU-UHFFFAOYSA-N

DeepSMILES:
COccccc=O)oc6ccc%10cco5)))))OC.COccccc=O)oc6ccc%10cco5

Functional groups:
c=O, cOC, coc

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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: 0.829

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Chemical structure download