Structure Database (LMSD)

Systematic Name
1β,3β,5β,14β,16β-pentahydroxy-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130040
Status
Active
Exact Mass
Calculate m/z
434.230455
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)
MLCCELAAOHCIOY-JVCAUVCHSA-N
InChi (Click to copy)
InChI=1S/C24H34O7/c1-21-7-5-15-16(6-8-23(29)10-14(25)9-18(27)22(15,23)2)24(21,30)11-17(26)20(21)13-3-4-19(28)31-12-13/h3-4,12,14-18,20,25-27,29-30H,5-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+,22-,23-,24-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

References

Reference
Bufadienolide Glycosides and Bufadienolides From the Whole Plants of Helleborus Lividus, and Their Cytotoxic Activity
Phytochemistry. 2020
10.1016/j.phytochem.2020.112415
PMID: 32480062

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus lividus (#171890)
Magnoliopsida (#3398)
Bufadienolide glycosides and bufadienolides from the whole plants of Helleborus lividus, and their cytotoxic activity.,
Phytochemistry, 2020
Pubmed ID: 32480062

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 404.67
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.63
Molar Refractivity 113.82

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Created at
5th Jun 2020
Updated at
5th Jun 2020