Structure Database (LMSD)

Common Name
Telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide
Synonyms
  • Telocinobufogenin
LM ID
LMST01130025
Formula
C24H34O5
Exact Mass
Calculate m/z
402.240625
Sum Composition
ST 24:4;O5
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)
PBSOJKPTQWWJJD-ZBDZJSKLSA-N
InChi (Click to copy)
InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,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)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

Other Databases

KEGG ID
C17072
CHEBI ID
80908
PubChem CID
259991
Cayman ID
27981

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 387.09
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.12
Molar Refractivity 110.02

Admin

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