Structure Database (LMSD)

Common Name
Cinobufagin
Systematic Name
3β-hydroxy-16β-acetoxy-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130032
Status
Active
Exact Mass
Calculate m/z
442.23554
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)
SCULJPGYOQQXTK-OLRINKBESA-N
InChi (Click to copy)
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/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](OC(=O)C)[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

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

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 415.48
Topological Polar Surface Area 89.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.85
Molar Refractivity 118.04

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