Summary

IMPPAT Phytochemical identifier: IMPHY007389

Phytochemical name: Tiron

Synonymous chemical names:
chymopapain, tiron

External chemical identifiers:
CID:9001, ChEMBL:CHEMBL110526, ChEBI:9607, FDASRS:4X87R5T106, SureChEMBL:SCHEMBL22220, MolPort-044-175-485

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Chemical structure information

SMILES:
Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI:
InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2

InChIKey:
ISWQCIVKKSOKNN-UHFFFAOYSA-L

DeepSMILES:
Occcccc6O))S=O)=O)[O-]))))S=O)=O)[O-].[Na+].[Na+]

Functional groups:
[Na+], cO, cS(=O)(=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzenesulfonic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.086

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Chemical structure download