Summary

IMPPAT Phytochemical identifier: IMPHY007035

Phytochemical name: Celereoside

Synonymous chemical names:
celereoside, celeroside

External chemical identifiers:
CID:73989751, ChEBI:176056

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Chemical structure information

SMILES:
OCC1OC(OC(C2Oc3c(C2)c(O)c2c(c3)oc(=O)cc2)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3

InChIKey:
JMWIRXQFQXREAB-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOccC5)cO)ccc6)oc=O)cc6)))))))))))C)C)))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3

Scaffold Graph/Node level:
OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.396

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Chemical structure download