Structure Database (LMSD)
Common Name
19-hydroxydesacetylcinobufagin
Systematic Name
3β,16β-19-trihydroxy-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
- Desacetylcinobufaginol
LM ID
LMST01130030
Formula
Exact Mass
Calculate m/z
416.219891
Sum Composition
Status
Curated
3D model of 19-hydroxydesacetylcinobufagin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
DOI:
10.1021/np0101088
String Representations
InChiKey (Click to copy)
XDCJWJYMHNAEQH-DFJCLZAPSA-N
InChi (Click to copy)
InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[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([H])C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
383.52
Topological Polar Surface Area
103.43
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
4.53
Molar Refractivity
110.40
Admin
Created at
13th May 2020
Updated at
13th May 2020