Summary

IMPPAT Phytochemical identifier: IMPHY002505

Phytochemical name: Cichorioside C

Synonymous chemical names:
cichorioside c

External chemical identifiers:
CID:101553161

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C/C=C(C)/C[C@@H]([C@@H]3[C@H](/C=C/2C)OC(=O)[C@H]3C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

InChIKey:
JSOWYWSOJSNXRV-GPEWDUERSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C/C=CC)/C[C@@H][C@@H][C@H]/C=C/%10C)))OC=O)[C@H]5C))))))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(C)=CC, C/C=C(/C)C, CO, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCC(OC3CCCCO3)CCC2O1

Scaffold Graph level:
CC1CC2CCCCCC(CC3CCCCC3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.006

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Chemical structure download