Structure Database (LMSD)

Common Name
Isonuatigenin
Systematic Name
22S,25S-Furospirost-5-en-3β,25-diol
Synonyms
LM ID
LMST01090010
Status
Active
Exact Mass
Calculate m/z
430.30831
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NHBDEADLHQSGDF-SGKAZYAESA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(OC[C@](O)(C)CC6)O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)C

References

Reference
Uber saponine der spirostanolreihe-XI: Nuatigenin, ein cholegenin-analogon des Pflanzenreiches
tetrahedron 1964
DOI: 10.1016/S0040-4020(01)93225-9

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum sisymbriifolium (#205582)
Magnoliopsida (#3398)
Uber saponine der spirostanolreihe-XI: Nuatigenin, ein cholegenin-analogon des Pflanzenreiches,
Tetrahedron, 1964

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 434.02
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.26
Molar Refractivity 121.70

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Created at
16th Mar 2021
Updated at
16th Mar 2021