Summary

IMPPAT Phytochemical identifier: IMPHY002725

Phytochemical name: Ciceritol

Synonymous chemical names:
ciceritol, pinitol digalactoside-ciceritol

External chemical identifiers:
CID:10142653, ZINC:ZINC000095618264

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Chemical structure information

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

InChI:
InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1

InChIKey:
ATDWJHOSZLOQDJ-LMKXGGCJSA-N

DeepSMILES:
OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)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: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 1.747

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Chemical structure download