Summary

IMPPAT Phytochemical identifier: IMPHY009063

Phytochemical name: potassium;4-[(E)-2-carboxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]phenolate

Synonymous chemical names:
potassium lespedezate

External chemical identifiers:
CID:100917396, ChEMBL:CHEMBL406019

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O/C(=C/c2ccc(cc2)[O-])/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K+]

InChI:
InChI=1S/C15H18O9.K/c16-6-10-11(18)12(19)13(20)15(24-10)23-9(14(21)22)5-7-1-3-8(17)4-2-7;/h1-5,10-13,15-20H,6H2,(H,21,22);/q;+1/p-1/b9-5+;/t10-,11-,12+,13-,15-;/m1./s1

InChIKey:
BWZRBEWYICIJHU-ZARGHHMKSA-M

DeepSMILES:
OC[C@H]O[C@@H]O/C=C/cccccc6))[O-]))))))/C=O)O))))[C@@H][C@H][C@@H]6O))O))O.[K+]

Functional groups:
CO, [K+], c/C=C(/O[C@@H](C)OC)C(=O)O, c[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)OC1CCCCO1

Scaffold Graph/Node level:
C1CCC(CCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.596

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Chemical structure download