Summary

IMPPAT Phytochemical identifier: IMPHY010193

Phytochemical name: Cichorioside B

Synonymous chemical names:
cichorioside b

External chemical identifiers:
CID:101701639, ZINC:ZINC000096017928

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)C[C@@H]([C@@H]4[C@@H]([C@@H]23)OC(=O)[C@H]4C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1

InChIKey:
ZEMSXERQBUSFBA-YNZHIRHJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=O)C=C(COC4CCCCO4)C3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CC(COC4CCCCO4)C3C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C)CC(CCC4CCCCC4)C3C2C1

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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: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.809

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Chemical structure download