Structure Database (LMSD)

Common Name
Bufarenogin
Systematic Name
11-oxo-3β,12β,14β-trihydroxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130070
Formula
C24H32O6
Exact Mass
Calculate m/z
416.21989
Sum Composition
ST 24:5;O6
Status
Active
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)
Bufadienolides from the Eggs of the Toad Bufo bufo gargarizans and Their Antimelanoma Activities.,
J Nat Prod, 2021
Pubmed ID: 33882233

String Representations

InChiKey (Click to copy)
SOGONHOGEFLVPE-PUVOGLICSA-N
InChi (Click to copy)
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C(=O)[C@@H](O)[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
167607

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 393.24
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.15
Molar Refractivity 110.34

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