Molecule

(1R,2S,3R,5S,6R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,6-triol

AlkaPlorer ID: AK259203

Synonym: None

IUPAC Name: (1R,2S,3R,5S,6R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-azabicyclo[3.2.1]octane-1,2,6-triol

Structure

SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3N[C@@](O)(C[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI: InChI=1S/C13H23NO9/c15-3-7-8(17)9(18)10(19)12(23-7)22-6-1-4-5(16)2-13(21,14-4)11(6)20/h4-12,14-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11-,12+,13+/m0/s1

InChIKey: CNHUGSNUWDJJDJ-HVPXXEMXSA-N

Reference

The isolation from Nicandra physalodes and identification of the 3-O-β-D-glucopyranoside of 1α,2β,3α,6α-tetrahydroxy-nor-tropane (Calystegine B1)

PubChem CID: 101697669

LOTUS: LTS0015345

SuperNatural Ⅲ: SN0050461-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nicandra physalodes	Nicandra	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 337.32500000000005

TPSA？: 172.1

MolLogP？: -4.652499999999993

Number of H-Donors: 8

Number of H-Acceptors: 10

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi