(1S,1'S,2S,2'S)-2,2'-(4,4'-((1R,3AS,4R,6AS)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE))BIS(OXY)BIS(1-(4-HYDROXY-3-METHOXYPHENYL)PROPANE-1,3-DIOL)

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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 ...


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

Structure


InChI Key	LSWNERGQFCAXLI-RJFHMDDPSA-N
Smiles	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c5cc(OC)c(O[C@@H](CO)[C@@H](O)c6ccc(O)c(OC)c6)c(OC)c5
InChI	InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C42H50O16
Molecular Weight	810.84
AlogP	3.21
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	18.0
Polar Surface Area	213.67
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	58.0

Assay Description	Organism	Bioactivity	Reference
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	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2268764
PubChem	53354809

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).