(7S,8S,8'R)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MHXCIKYXNYCMHY-BXTJHSDWSA-N
Smiles	COc1cc(C[C@H]2CO[C@@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O
InChI	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H24O6
Molecular Weight	360.4
AlogP	2.51
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
Plant growth regulatory activity in Lolium multiflorum (Italian ryegrass) assessed as stimulation of root growth up to 10'--4 to 10'-7 M at 20 degC measured after 5 days	Lolium multiflorum	20.0 %
Inhibition of seed germination in Lolium multiflorum (Italian ryegrass) seed assessed as seed germination rate (Rvb = 90.3 +/- 1.40%)	Lolium multiflorum	72.5 %
Inhibition of germination in Lolium multiflorum (Italian ryegrass) seed assessed as growth rate of germinated grass root	Lolium multiflorum	-35.4 %
Plant growth regulatory activity in lettuce Lactuca sativa (lettuce) assessed as inhibition of shoot length at 1 mM at 20 degC measured after 3 days	Lactuca sativa	-1.6 %
Plant growth regulatory activity in Lolium multiflorum (Italian ryegrass) assessed as inhibition of root growth at 1x10'-3 M at 20 degC measured after 5 days	Lolium multiflorum	-48.2 %
Plant growth regulatory activity in lettuce Lactuca sativa (lettuce) assessed as inhibition of root growth at 1 mM at 20 degC measured after 3 days	Lactuca sativa	-20.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252861
PubChem	15560085

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).