Summary

IMPPAT Phytochemical identifier: IMPHY000556

Phytochemical name: (1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol

Synonymous chemical names:
calystegine n1

External chemical identifiers:
CID:10844965

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Chemical structure information

SMILES:
O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)N

InChI:
InChI=1S/C7H14N2O3/c8-7-2-1-3(9-7)4(10)5(11)6(7)12/h3-6,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1

InChIKey:
KBZOEWOSIUJWIO-UOYQFSTFSA-N

DeepSMILES:
O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))O))N

Functional groups:
CO, C[C@](C)(N)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.953

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Chemical structure download