10,11-EPOXY TREMETONE

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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 GZARMOBQFMOKEQ-UHFFFAOYSA-N
Smiles CC(=O)c1ccc2OC(Cc2c1)C3(C)CO3
InChI
InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O3
Molecular Weight 218.25
AlogP 1.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 38.83
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None 62600.0 nM
Antioxidant activity assessed as inhibition of bleaching of water soluble crocin measured every 5 min by spectrophotometric analysis None None
Inhibition of ATP synthesis in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea 40700.0 nM Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Inhibition of mitochondrial respiration in Phaseolus vulgaris root mitochondria assessed as reduction of oxygen uptake Phaseolus vulgaris 109100.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 72 hr Trifolium pratense 49100.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 72 hr Physalis ixocarpa 57500.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 72 hr Lactuca sativa 58000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 72 hr Lolium multiflorum 67900.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at > 175 uM after 48 hr Lolium multiflorum 100.0 %
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination at > 100 uM after 48 hr Physalis ixocarpa 100.0 %
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination at > 175 uM after 48 hr Trifolium pratense 100.0 %
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr Trifolium pratense 16200.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 14300.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 15700.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa 5800.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 33800.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 33000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 72600.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 65900.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 22300.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 19200.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 36100.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 65600.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2271144
PubChem 11042199
CONTENTS