PARTHENOLIDE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 2RDB26I5ZB

Structure

InChI Key KTEXNACQROZXEV-SLXBATTESA-N
Smiles C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.32
AlogP 2.76
Hydrogen Bond Acceptor 3.0
Polar Surface Area 38.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -5.29-14.03
Enzyme Oxidoreductase
- 800 - - -
Transcription factor
- - - - 73.7
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 114.19-140.74
Unclassified protein
- - - - 25.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 20.3
Cricetulus griseus
- - - - 114.19-140.74
Electrophorus electricus
- - - -
Equus caballus
- - - - 14.03
Homo sapiens
125.89-501.19 900 - - 25.9-100.3
Trypanosoma brucei rhodesiense
- 390 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL540445
DrugBank DB13063
FDA SRS 2RDB26I5ZB
KEGG C07609
PubChem 5420805
SureChEMBL SCHEMBL5487404
ZINC ZINC000030726283
CONTENTS