NEOAMBROSIN

/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 ALDYHLYMNPPSIB-XJFVKYJOSA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)CC=C13
InChI
InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8,10,13H,2,4-5,7H2,1,3H3/t8-,10-,13+,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.3
AlogP 2.44
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 960000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 2 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 84.8 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 1 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 43.8 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.5 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 20.5 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.25 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 10.7 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.125 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 2.7 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length Avena fatua 480000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 2 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 94.8 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 1 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 61.5 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.5 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 45.6 %
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 40.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.125 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 11.5 %
Phytotoxicity against Avena fatua assessed as seed germination at 2 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 23.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 1 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 40.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.5 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 36.7 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.25 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 40.0 %
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 CHEMBL2286471
PubChem 11128594
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