Structure Database (LMSD)
Common Name
19-hydroxytelocinobufagin
Systematic Name
3β,5β,14β,19-tetrahydroxy-bufa-20,22-dienolide
Synonyms
- Hellebrigenol
LM ID
LMST01130012
Formula
Exact Mass
Calculate m/z
418.23554
Sum Composition
Status
Active
3D model of 19-hydroxytelocinobufagin
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
Rhinella marina
(#8386)
Amphibia
(#8292)
Structures of novel bufadienolides in the eggs of a toad, Bufo marinus.,
Chem Pharm Bull (Tokyo), 1994
Chem Pharm Bull (Tokyo), 1994
Pubmed ID:
8004728
Helleborus niger
(#171896)
Magnoliopsida
(#3398)
Steroidal constituents in the whole plants of Helleborus niger and their cytotoxic activity in vitro.,
Phytochemistry, 2024
Phytochemistry, 2024
Pubmed ID:
39260588
String Representations
InChiKey (Click to copy)
ABVKNZHLRVHZSO-XHCIOXAKSA-N
InChi (Click to copy)
InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
SMILES (Click to copy)
C1[C@]2(CO)[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
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
5
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
395.88
Topological Polar Surface Area
111.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.37
Molar Refractivity
111.92
Admin
Created at
13th May 2020
Updated at
18th Oct 2024