Summary

IMPPAT Phytochemical identifier: IMPHY000839

Phytochemical name: Nonioside B

Synonymous chemical names:
2,6-di-o-(beta-d-glucopyranosyl)-1-o-octanoyl-beta-d-glucopyranose

External chemical identifiers:
CID:44423073, ChEMBL:CHEMBL227404, ZINC:ZINC000049942715, FDASRS:506E4PD858, SureChEMBL:SCHEMBL6139495

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Chemical structure information

SMILES:
CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1

InChIKey:
CTKLGODDPZHEHZ-BBENIMTISA-N

DeepSMILES:
CCCCCCCC=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)CC2)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: Fatty acids

NP Classifier Superclass: Fatty acyl glycosides

NP Classifier Class: Fatty acyl glycosides of mono- and disaccharides

NP-Likeness score: 1.518

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Chemical structure download