Structure Database (LMSD)
Common Name
Delta16-Dehydroadynerigenin
Systematic Name
3β-hydroxy-8β,14β-epoxy-5β-carda-16,20(22)-dienolide
Synonyms
LM ID
LMST01120027
Formula
Exact Mass
Calculate m/z
370.21441
Sum Composition
Status
Active
3D model of Delta16-Dehydroadynerigenin
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)
QAPFXHNAUGFNJO-MAPCZTJPSA-N
InChi (Click to copy)
InChI=1S/C23H30O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h5,11,15-16,18,24H,3-4,6-10,12-13H2,1-2H3/t15-,16+,18-,20+,21-,22+,23-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@@]2([H])CC[C@@]34O[C@]53CC=C(C3=CC(=O)OC3)[C@@]5(C)CC[C@]4([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Nerium oleander
(#63479)
Magnoliopsida
(#3398)
Cardenolides from the methanolic extract of Nerium oleander leaves possessing central nervous system depressant activity in mice.,
J Nat Prod, 1997
J Nat Prod, 1997
Pubmed ID:
9214727
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
6
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
359.54
Topological Polar Surface Area
61.13
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.83
Molar Refractivity
101.83
Admin
Created at
15th Dec 2021
Updated at
15th Dec 2021