Summary

IMPPAT Phytochemical identifier: IMPHY011339

Phytochemical name: Calystegine B2

Synonymous chemical names:
calystegine b2

External chemical identifiers:
CID:124434, ChEMBL:CHEMBL526330, ZINC:ZINC000012504453, SureChEMBL:SCHEMBL2435745, MolPort-006-169-861

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Chemical structure information

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

InChI:
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

InChIKey:
FXFBVZOJVHCEDO-IBISWUOJSA-N

DeepSMILES:
O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))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: 2.795

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Chemical structure download