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 NGFZSKZFASBMBR-GFCCVEGCSA-N
Smiles CC(=C)[C@H]1Cc2c(O)c(ccc2O1)C(=O)C
InChI
InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O3
Molecular Weight 218.25
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species NEUTRAL
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 53200.0 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 20400.0 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 45000.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 72 hr Trifolium pratense 22000.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 72 hr Physalis ixocarpa 28700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 72 hr Lactuca sativa 27000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 72 hr Lolium multiflorum 39000.0 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 46300.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 47600.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 12700.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa 15200.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 16700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 19000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 22300.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 26200.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 17800.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 16600.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 21000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 25500.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2271142
PubChem 76334179
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