Structure Database (LMSD)

Common Name
Desacetylcinobufotalin
Systematic Name
3β,5β,16β-trihydroxy-14β,15β-epoxy-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130035
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
Duttaphrynus melanostictus (#30335)
Amphibia (#8292)
Isolation and structure of five new cancer cell growth inhibitory bufadienolides from the Chinese traditional drug Ch'an Su.,
J Nat Prod, 2001
Pubmed ID: 11575946

String Representations

InChiKey (Click to copy)
FRYICJTUIXEEGK-NNWVIVGYSA-N
InChi (Click to copy)
InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)[C@H]5O[C@@]45[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
15513544

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 383.52
Topological Polar Surface Area 103.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.68
Molar Refractivity 110.47

Admin

Created at
13th May 2020
Updated at
13th May 2020