Summary

IMPPAT Phytochemical identifier: IMPHY005022

Phytochemical name: Isofraxidin

Synonymous chemical names:
7-hydroxy-6,8-dimethoxycoumarin, fraxidin, iso, iso-fraxidin, isofraxidin

External chemical identifiers:
CID:5318565, ChEMBL:CHEMBL451518, ChEBI:81121, ZINC:ZINC000001573299, FDASRS:304915F056, SureChEMBL:SCHEMBL3924718, MolPort-000-882-100

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Chemical structure information

SMILES:
COc1c(O)c(OC)cc2c1oc(=O)cc2

InChI:
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

InChIKey:
HOEVRHHMDJKUMZ-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6oc=O)cc6

Functional groups:
c=O, cO, 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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.395

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Chemical structure download