TREMETONE

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Synonyms
UNII 451MA27V7H
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 UVYUUQGGBNKRFU-CYBMUJFWSA-N
Smiles CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C
InChI
InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O2
Molecular Weight 202.25
AlogP 2.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None None
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 70700.0 nM Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 24 hr Trifolium pratense None
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 24 hr Physalis ixocarpa None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 24 hr Lactuca sativa None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 24 hr Lolium multiflorum None
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 34900.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 35500.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 18600.0 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 44200.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 45000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 36100.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 35000.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 35500.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 31800.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 45000.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 37500.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL463974
FDA SRS 451MA27V7H
PubChem 78673
CONTENTS