Summary

IMPPAT Phytochemical identifier: IMPHY000903

Phytochemical name: Lotaustralin

Synonymous chemical names:
lotaustralin

External chemical identifiers:
CID:441467, ChEBI:6542, ZINC:ZINC000004097529, FDASRS:P588137A94, SureChEMBL:SCHEMBL42924

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1

InChIKey:
WEWBWVMTOYUPHH-QHAQEBJBSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]C#N))CC))C)))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC#N, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 1.633

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Chemical structure download