10,11-EPOXY-4-HYDROXY 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 UAVACTVIORNYBH-JTDNENJMSA-N
Smiles CC(=O)c1ccc2O[C@H](Cc2c1O)C3(C)CO3
InChI
InChI=1S/C13H14O4/c1-7(14)8-3-4-10-9(12(8)15)5-11(17-10)13(2)6-16-13/h3-4,11,15H,5-6H2,1-2H3/t11-,13?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O4
Molecular Weight 234.25
AlogP 1.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None 30600.0 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 13800.0 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 17100.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 72 hr Trifolium pratense 10100.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 72 hr Physalis ixocarpa 15800.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 72 hr Lactuca sativa 11000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 72 hr Lolium multiflorum 18000.0 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 7100.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 7200.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 9900.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa 7700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 10900.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 10500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 11900.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 11200.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 7100.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 8700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 11500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 10400.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2271141
PubChem 76326917
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