2,3-DIHYDROROBUSTAFLAVONE 5-METHYL ETHER

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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	PENVZGWIOSIDJF-UHFFFAOYSA-N
Smiles	COc1cc(O)cc2OC(CC(=O)c12)c3ccc(O)c(c3)c4c(O)cc5OC(=CC(=O)c5c4O)c6ccc(O)cc6
InChI	InChI=1S/C31H22O10/c1-39-25-9-17(33)10-26-29(25)21(36)11-24(41-26)15-4-7-19(34)18(8-15)28-20(35)13-27-30(31(28)38)22(37)12-23(40-27)14-2-5-16(32)6-3-14/h2-10,12-13,24,32-35,38H,11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H22O10
Molecular Weight	554.5
AlogP	4.7
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	162.98
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	41.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of uncoupled electron transport flow in Spinacia oleracea (spinach) leaves intact chloroplasts at 300 uM	Spinacia oleracea	25.0 %
Inhibition of thylakoid membrane bound Magnesium-transporting Mg2+ ATPase in Spinacia oleracea (spinach) leaves chloroplasts assessed as enzyme activity at 300 uM	Spinacia oleracea	20.0 %
Inhibition of thylakoid membrane bound Magnesium-transporting Mg2+ ATPase in Spinacia oleracea (spinach) leaves chloroplasts assessed as enzyme activity at 200 uM	Spinacia oleracea	44.0 %
Inhibition of thylakoid membrane bound Magnesium-transporting Mg2+ ATPase in Spinacia oleracea (spinach) leaves chloroplasts assessed as enzyme activity at 100 uM	Spinacia oleracea	63.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from TMQH2 to MV at 300 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from TMQH2 to MV at 200 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from TMQH2 to MV at 100 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from DCPIP to MV at 300 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from DCPIP to MV at 200 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem I in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from DCPIP to MV at 100 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem II in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from H2O to DCPIP at 200 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem II in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from H2O to DCPIP at 300 uM	Spinacia oleracea	100.0 %
Inhibition of photosystem II in Spinacia oleracea (spinach) leaves intact chloroplasts assessed as electron transport flow from H2O to DCPIP at 100 uM	Spinacia oleracea	100.0 %
Inhibition of ATP synthesis in Spinacia oleracea (spinach) leaves intact chloroplasts	Spinacia oleracea	79000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2253313
PubChem	76333670

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).