Summary

IMPPAT Phytochemical identifier: IMPHY004955

Phytochemical name: (2S,3R,4S,5R,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
cimidahurine

External chemical identifiers:
CID:5315869, ZINC:ZINC000033830172

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Chemical structure information

SMILES:
OCCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11+,12+,13-,14-/m1/s1

InChIKey:
QOGCASCQGJEYDO-MBJXGIAVSA-N

DeepSMILES:
OCCcccccc6)O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O

Functional groups:
CO, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 2.157

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Chemical structure download