Summary

IMPPAT Phytochemical identifier: IMPHY002028

Phytochemical name: Calystegine A5

Synonymous chemical names:
calystegine a5

External chemical identifiers:
CID:12110705, ChEMBL:CHEMBL3233943

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)C[C@]2(N[C@@H]1CC2)O

InChI:
InChI=1S/C7H13NO3/c9-5-3-7(11)2-1-4(8-7)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m1/s1

InChIKey:
AXSWEYXUHSNDLV-JRTVQGFMSA-N

DeepSMILES:
O[C@@H][C@@H]O)C[C@]N[C@@H]6CC5))))O

Functional groups:
CO, C[C@](C)(O)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: 2.126

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Chemical structure download