DAMSIN

/static/temp/default.svg Search structure
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 HPJYKMSFRBJOSW-JHSUYXJUSA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1CCC3=O
InChI
InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.32
AlogP 2.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 43.37
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length Avena fatua 830000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 2 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 83.9 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 1 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 66.1 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.5 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 22.3 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.25 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 5.4 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.125 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 1.8 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length Avena fatua 240000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 2 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 98.2 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 1 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 92.4 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.5 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 65.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.25 mM measured after 10 days sowing (Rvb = 9.6 +/- 0.36%) Avena fatua 55.2 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.125 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 30.2 %
Phytotoxicity against Avena fatua assessed as seed germination at 2 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 16.7 %
Phytotoxicity against Avena fatua assessed as seed germination at 1 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 26.7 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.5 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 30.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.25 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 35.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.125 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 46.7 %

Cross References

Resources Reference
ChEMBL CHEMBL2286469
CONTENTS