Structure Database (LMSD)
Common Name
Parthenolide
Systematic Name
Synonyms
3D model of Parthenolide
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
Level 4 Class
String Representations
InChiKey (Click to copy)
KTEXNACQROZXEV-SLXBATTESA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
SMILES (Click to copy)
[C@@H]12O[C@]1(C)CCC=C(C)CC[C@H]1C(C(=O)O[C@H]21)=C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Magnolia champaca
(#86757)
Magnoliopsida
(#3398)
Structure of parthenolide,
Tetrahedron, 1965
Tetrahedron, 1965
Tanacetum vulgare
(#128002)
Magnoliopsida
(#3398)
Tanacetum vulgare: antiherpes virus activity of crude extract and the purified compound parthenolide.,
Phytother Res, 2009
Phytother Res, 2009
Pubmed ID:
19152371
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
3
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
249.43
Topological Polar Surface Area
40.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
3.62
Molar Refractivity
69.55
Admin
Created at
-
Updated at
15th Mar 2023