Structure Database (LMSD)
Systematic Name
3-O-(β-D-glucopyranosyl)-3β,14β,16β-trihydroxy-19-oxo-5α-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130036
Formula
Exact Mass
Calculate m/z
578.272715
Sum Composition
Status
Active
3D model of
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)
VQNGVQSHICLZSC-DGHYXMSISA-N
InChi (Click to copy)
InChI=1S/C30H42O11/c1-28-8-7-18-19(30(28,38)11-20(33)23(28)15-2-5-22(34)39-13-15)4-3-16-10-17(6-9-29(16,18)14-32)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,13-14,16-21,23-27,31,33,35-38H,3-4,6-12H2,1H3/t16-,17-,18-,19+,20-,21+,23-,24+,25-,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Helleborus lividus
(#171890)
Magnoliopsida
(#3398)
Bufadienolide glycosides and bufadienolides from the whole plants of Helleborus lividus, and their cytotoxic activity.,
Phytochemistry, 2020
Phytochemistry, 2020
Pubmed ID:
32480062
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
6
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
528.63
Topological Polar Surface Area
189.19
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
3.69
Molar Refractivity
146.02
Admin
Created at
5th Jun 2020
Updated at
5th Jun 2020