SORGOLEONE-362

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IMXHPKHAMOJQHL-HJWRWDBZSA-N
Smiles CCCCCC\C=C/CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChI
InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H34O4
Molecular Weight 362.5
AlogP 6.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spinacia oleracea
- 109 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269076
PubChem 76312344
CONTENTS