Structure Database (LMSD)

Systematic Name
26-O-β-d-glucopyranosyl-(22S, 25S)-furostan-22,25-epoxy-1β,3β,5β,26-tetrol-3-O-β-d-glucopyranoside
Synonyms
LM ID
LMST01090011
Status
Active
Exact Mass
Calculate m/z
788.41944
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WSUBIRDCWXZXPM-KHCLYDMISA-N
InChi (Click to copy)
InChI=1S/C39H64O16/c1-17-26-22(54-39(17)10-9-35(2,55-39)16-50-33-31(47)29(45)27(43)23(14-40)52-33)12-21-19-5-8-38(49)13-18(51-34-32(48)30(46)28(44)24(15-41)53-34)11-25(42)37(38,4)20(19)6-7-36(21,26)3/h17-34,40-49H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@@](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)(C)CC6)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@]2(O)C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1)C

References

Reference
Furospirostanol and spirostanol saponins from the rhizome of Tupistra chinensis and their cytotoxic and anti-inflammatory activities
Tetrahedron 2016
DOI: 10.1016/j.tet.2015.11.012

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rohdea chinensis (#927809)
Magnoliopsida (#3398)
Furospirostanol and spirostanol saponins from the rhizome of Tupistra chinensis and their cytotoxic and anti-inflammatory activities,
Tetrahedron, 2016

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 725.02
Topological Polar Surface Area 265.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 4.08
Molar Refractivity 196.96

Admin

Created at
1st Apr 2021
Updated at
1st Apr 2021