Structure Database (LMSD)
Common Name
3beta-formyloxyresibufogenin
Systematic Name
3β-formyl-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130018
Formula
Exact Mass
Calculate m/z
412.224975
Sum Composition
Status
Active
3D model of 3beta-formyloxyresibufogenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ANZIXHORKDWMAO-XHMVMRONSA-N
InChi (Click to copy)
InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/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[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](OC(=O)[H])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
J Nat Prod, 2001
Pubmed ID:
11575946
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
389.39
Topological Polar Surface Area
69.04
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
5
logP
6.20
Molar Refractivity
111.52
Admin
Created at
13th May 2020
Updated at
13th May 2020