Summary

IMPPAT Phytochemical identifier: IMPHY006099

Phytochemical name: Persicarin

Synonymous chemical names:
persicarin

External chemical identifiers:
CID:5487766, ChEMBL:CHEMBL1207992, SureChEMBL:SCHEMBL3735018

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O

InChI:
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)

InChIKey:
CZFNXFXZXWDYMZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10OS=O)=O)O))))))O

Functional groups:
c=O, cO, cOC, cOS(=O)(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Sulfated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.497

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Chemical structure download