Summary

IMPPAT Phytochemical identifier: IMPHY011338

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

Synonymous chemical names:
calystegine b4

External chemical identifiers:
CID:45109805

---

Chemical structure information

SMILES:
O[C@@H]1C2CC[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-XHQAPYKUSA-N

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

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

---

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

---

Chemical structure download