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 KUSXBOZNRPQEON-GWKPYITFSA-N
Smiles COc1cc(ccc1O)[C@@H]2Oc3c(OC)cc(\C=C\CO)cc3[C@H]2CO
InChI
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O6
Molecular Weight 358.39
AlogP 2.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 88.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Inhibition of shoot elongation in Lepidium sativum at 10'-4 to 10'-9 M after 3 days relative to control Lepidium sativum 30.0 %
Effect on root elongation in Lepidium sativum at 10'-4 to 10'-9 M after 3 days relative to control Lepidium sativum None
Effect on seed germination in Lepidium sativum at 10'-4 to 10'-9 M after 3 days relative to control Lepidium sativum None
Inhibition of shoot elongation in Allium cepa (onion) at 10'-4 to 10'-9 M after 7 days relative to control Allium cepa None
Inhibition of shoot elongation in Solanum lycopersicum (tomato) at 10'-4 to 10'-9 M after 5 days relative to control Solanum lycopersicum None
Inhibition of shoot elongation in Lactuca sativa (lettuce) at 10'-4 to 10'-9 M after 5 days relative to control Lactuca sativa None
Stimulation of shoot elongation in Allium cepa (onion) at 10'-4 to 10'-9 M after 7 days relative to control Allium cepa None
Stimulation of shoot elongation in Lactuca sativa (lettuce) at 10'-4 to 10'-9 M after 5 days relative to control Lactuca sativa None
Stimulation of shoot elongation in Solanum lycopersicum (tomato) at 10'-4 to 10'-9 M after 5 days relative to control Solanum lycopersicum None
Stimulation of root elongation in Allium cepa (onion) at 10'-4 to 10'-9 M after 7 days relative to control Allium cepa None
Effect on root elongation in Solanum lycopersicum (tomato) at 10'-4 to 10'-9 M after 5 days relative to control Solanum lycopersicum None
Effect on root elongation in Lactuca sativa (lettuce) at 10'-4 to 10'-9 M after 5 days relative to control Lactuca sativa None
Effect on seed germination in Allium cepa (onion) at 10'-4 to 10'-9 M after 7 days relative to control Allium cepa None
Effect on seed germination in Solanum lycopersicum (tomato) at 10'-4 to 10'-9 M after 5 days relative to control Solanum lycopersicum None
Inhibition of seed germination in Lactuca sativa (lettuce) at 10'-4 to 10'-9 M after 5 days relative to control Lactuca sativa 70.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1761712
PubChem 11078843
ZINC ZINC05999135