Summary

IMPPAT Phytochemical identifier: IMPHY011216

Phytochemical name: Heterodendrin

Synonymous chemical names:
heterodendrin

External chemical identifiers:
CID:181804, ChEBI:5687

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Chemical structure information

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

InChI:
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1

InChIKey:
CQWWASNOGSDPRL-MPVQUNCYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CC)C))C#N))))[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: 1.67

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Chemical structure download