Summary

IMPPAT Phytochemical identifier: IMPHY005301

Phytochemical name: Calystegine B1

Synonymous chemical names:
calystegine b1

External chemical identifiers:
CID:164245, MolPort-044-754-023

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Chemical structure information

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

InChI:
InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

InChIKey:
BQFFLYRIKODYEN-CXNFULCWSA-N

DeepSMILES:
O[C@@H]C[C@@]N[C@H]5C[C@H][C@@H]6O))O)))))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: 2.374

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Chemical structure download