Structure Database (LMSD)

Common Name
Bufogargarizin C
Systematic Name
3β,5β,10β,14β-tetrahydroxy-19-norbufa-20,22-dienolide
Synonyms
LM ID
LMST01130068
Formula
C23H30O6
Exact Mass
Calculate m/z
402.20424
Sum Composition
ST 23:5;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo gargarizans (#30331)
Amphibia (#8292)
Bufadienolide glycosides and bufadienolides from the whole plants of Helleborus lividus, and their cytotoxic activity.,
Phytochemistry, 2020
Pubmed ID: 32480062

String Representations

InChiKey (Click to copy)
KCLSVWJRQMZERF-GCQUFVSDSA-N
InChi (Click to copy)
InChI=1S/C23H30O6/c1-21-7-5-16-17(11-18-19(25)10-14(24)4-8-22(16,18)27)23(21,28)9-6-15(21)13-2-3-20(26)29-12-13/h2-3,12,14-18,24,27-28H,4-11H2,1H3/t14-,15+,16-,17+,18+,21+,22-,23-/m0/s1
SMILES (Click to copy)
[C@]12(C[C@]3([H])C(=O)C[C@@H](O)CC[C@]3(O)[C@@]1([H])CC[C@]1(C)[C@@]([H])(C3=COC(=O)C=C3)CC[C@@]12O)[H]

Other Databases

PubChem CID
171119417

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 375.94
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.90
Molar Refractivity 105.79

Admin

Created at
26th Apr 2021
Updated at
27th Apr 2021