Structure Database (LMSD)

Common Name
Parthenolide
Systematic Name
Synonyms
LM ID
LMPR0103090002
Formula
C15H20O3
Exact Mass
Calculate m/z
248.141245
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Magnolia champaca (#86757)
Magnoliopsida (#3398)
Structure of parthenolide,
Tetrahedron, 1965
Tanacetum vulgare (#128002)
Magnoliopsida (#3398)
Tanacetum vulgare: antiherpes virus activity of crude extract and the purified compound parthenolide.,
Phytother Res, 2009
Pubmed ID: 19152371

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

Other Databases

Wikipedia
Parthenolide
KEGG ID
C07609
CHEBI ID
181553
PubChem CID
108068

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