HYMENIN

/static/temp/default.svg Search structure
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 LLQCRTZROWMVOL-DYDIJXKYSA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C=C[C@]13O
InChI
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O4
Molecular Weight 262.3
AlogP 1.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 63.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length Avena fatua 670000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 2 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 80.4 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 1 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 60.7 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.5 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 39.3 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.25 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 25.0 %
Phytotoxicity against Avena fatua assessed as inhibition of shoot growth as shoot length at 0.125 mM (Rvb = 11.2 +/- 0.35%) Avena fatua 10.7 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length Avena fatua 570000.0 nM
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 2 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 95.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 1 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 72.9 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.5 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 37.5 %
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 15.6 %
Phytotoxicity against Avena fatua assessed as inhibition of root growth as root length at 0.125 mM (Rvb = 9.6 +/- 0.36%) Avena fatua 8.3 %
Phytotoxicity against Avena fatua assessed as seed germination at 2 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 30.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 1 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 30.0 %
Phytotoxicity against Avena fatua assessed as seed germination at 0.5 mM measured after 10 days sowing (Rvb = 50 +/- 2.89%) Avena fatua 33.3 %
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 38.3 %

Cross References

Resources Reference
ChEMBL CHEMBL312004
PubChem 10499
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