EPIFRIEDELINOL

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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 XCDQFROEGGNAER-PFOIMGGJSA-N
Smiles C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C
InChI
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H52O
Molecular Weight 428.73
AlogP 7.49
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Effect on biomass production in Physalis ixocarpa assessed as plant dry weight at 200 uM measured 14 days post compound application relative to untreated control Physalis ixocarpa 101.3 %
Effect on biomass production in Physalis ixocarpa assessed as plant dry weight at 100 uM measured 14 days post compound application relative to untreated control Physalis ixocarpa 23.2 %
Effect on biomass production in Lolium perenne (perennial ryegrass) assessed as plant dry weight at 100 uM measured 14 days post compound application relative to untreated control Lolium perenne 79.6 %
Effect on biomass production in Lolium perenne (perennial ryegrass) assessed as plant dry weight at 200 uM measured 14 days post compound application relative to untreated control Lolium perenne 91.2 %
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as increase in chlorophyll a fluorescence transients at 100 uM measured 72 hr post compound application Physalis ixocarpa None
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as reduction in PI(abs) level at 200 uM measured 48 hr post compound application Physalis ixocarpa 15.0 %
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as reduction in chlorophyll a fluorescence transients at 200 uM measured 48 hr post compound application Physalis ixocarpa 10.0 %
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as increase in chlorophyll a fluorescence transients at 100 uM measured 48 hr post compound application Physalis ixocarpa 10.0 %
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as reduction in PI(abs) level at 100 uM measured 48 hr post compound application Physalis ixocarpa 40.0 %
Inhibition of photosynthetic efficiency in Physalis ixocarpa intact leaves assessed as effect on OJIP transients at 100 uM measured 24 hr post compound application Physalis ixocarpa None
Effect on photosynthetic efficiency in Lolium perenne (perennial ryegrass) assessed as increase in PI(abs) transients at 100 uM measured 72 hr post compound application Lolium perenne 10.0 %
Inhibition of photosynthetic efficiency in Lolium perenne (perennial ryegrass) assessed as effect on OJIP transients at 200 uM measured 72 hr post compound application Lolium perenne None
Effect on photosynthetic efficiency in Lolium perenne (perennial ryegrass) assessed as increase in OJIP transients at 100 uM measured 72 hr post compound application Lolium perenne 20.0 %
Inhibition of photosynthetic efficiency in Lolium perenne (perennial ryegrass) at 200 uM measured 24 to 72 hr post compound application Lolium perenne 12.0 %
Inhibition of photosynthetic efficiency in Lolium perenne (perennial ryegrass) assessed as effect on OJIP transients at 100 uM measured 24 to 48 hr post compound application Lolium perenne None
Effect on photosynthesis efficiency in Spinacia oleracea (spinach) leaves freshly lysed chloroplasts assessed as change in chlorophyll a fluorescence at 150 to 450 uM Spinacia oleracea None
Increase in Magnesium-transporting ATPase activity in Spinacia oleracea (spinach) leaves chloroplasts thylakoids at 200 uM Spinacia oleracea 112.0 %
Increase in Magnesium-transporting ATPase activity in Spinacia oleracea (spinach) leaves chloroplasts thylakoids at 300 uM Spinacia oleracea 123.0 %
Inhibition of uncoupled electron transport from water to MV in Spinacia oleracea (spinach) leaves chloroplasts at 50 to 300 uM using Clark type electrode system based method Spinacia oleracea None
Inhibition of basal electron transport from water to MV in Spinacia oleracea (spinach) leaves chloroplasts at 50 to 300 uM using Clark type electrode system based method Spinacia oleracea None
Inhibition of phosphorylating noncyclic electron transport from water to MV in Spinacia oleracea (spinach) leaves chloroplasts at 50 to 300 uM using Clark type electrode system based method Spinacia oleracea None
Inhibition of photophosphorylation in Spinacia oleracea (spinach) leaves chloroplasts by titrimetry Spinacia oleracea 82000.0 nM Inhibition of photophosphorylation in Spinacia oleracea (spinach) leaves chloroplasts by titrimetry Spinacia oleracea None
Increase in Magnesium-transporting ATPase activity in Spinacia oleracea (spinach) leaves chloroplasts thylakoids at 100 uM Spinacia oleracea 110.0 %

Cross References

Resources Reference
ChEMBL CHEMBL464649
PubChem 119242
SureChEMBL SCHEMBL2989072
ZINC ZINC06067010
CONTENTS