Summary

IMPPAT Phytochemical identifier: IMPHY010729

Phytochemical name: Ferrxanthone

Synonymous chemical names:
ferrxanthone

Chemical structure information

SMILES:
O=[Fe]1=C2Cc3ccccc3OC2=CC=C1

InChI:
InChI=1S/C12H9O.Fe.O/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;;/h1-7H,8H2;;/b2-1?,11-5+;;

InChIKey:
KPWYBLVSYNWZFQ-AJEOKEHHSA-N

DeepSMILES:
O=[Fe]=CCcccccc6OC%10=CC=C%14

Functional groups:
cOC1=CC=C[Fe](=O)=C1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=[Fe]1=C2Cc3ccccc3OC2=CC=C1

Scaffold Graph/Node level:
O[Fe]1CCCC2OC3CCCCC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.341

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Chemical structure download