Summary

IMPPAT Phytochemical identifier: IMPHY004907

Phytochemical name: Calystegin A3

Synonymous chemical names:
calystegine a3

External chemical identifiers:
CID:442999, ChEBI:3336

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Chemical structure information

SMILES:
O[C@@H]1CC2CCC([C@@H]1O)(N2)O

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

InChIKey:
XOCBOVUINUHZJA-RKXXOXFUSA-N

DeepSMILES:
O[C@@H]CCCCC[C@@H]7O))N5)O

Functional groups:
CNC(C)(C)O, CO

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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: 2.502

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Chemical structure download