Summary

IMPPAT Phytochemical identifier: IMPHY000993

Phytochemical name: Cichoriin

Synonymous chemical names:
cichoriin, cichorioside

External chemical identifiers:
CID:442101, ChEBI:3693, FDASRS:5T3VO03BTR, SureChEMBL:SCHEMBL1536006, MolPort-046-790-539

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

InChIKey:
WNBCMONIPIJTSB-TVKJYDDYSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OC3CCCCO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CCCCO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.119

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Chemical structure download