AMBROSIN

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Synonyms
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 IFXGCKRDLITNAU-JHSUYXJUSA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O
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/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.3
AlogP 2.67
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 300000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 2 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 86.6 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 1 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 75.9 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.5 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 74.1 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.25 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 51.8 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.125 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 19.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length Avena fatua 220000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 2 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 99.0 %
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 85.4 %
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 57.3 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.125 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 22.9 %
Phytotoxicity against Avena fatua assessed as seed germination at 2 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 26.7 %
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 28.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.25 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 36.7 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.125 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL115843
PubChem 92119
SureChEMBL SCHEMBL3463663
ZINC ZINC04097989
CONTENTS