4-ACETYL 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 PBIJNGYJRVKXNV-CQSZACIVSA-N
Smiles CC(=O)Oc1c2C[C@@H](Oc2ccc1C(=O)C)C(=C)C
InChI
InChI=1S/C15H16O4/c1-8(2)14-7-12-13(19-14)6-5-11(9(3)16)15(12)18-10(4)17/h5-6,14H,1,7H2,2-4H3/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16O4
Molecular Weight 260.29
AlogP 2.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay None None
Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination at 300 to 500 uM after 24 hr Lolium multiflorum None
Increase of seed respiration during germination in Lolium multiflorum (Italian ryegrass)at 30 uM Lolium multiflorum 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 Lactuca sativa (lettuce) assessed as inhibition of seed germination at 500 uM after 48 hr Lactuca sativa 30.0 %
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at 500 uM after 48 hr Lolium multiflorum 30.0 %
Increase of shoot development during seeding stage in Trifolium pratense (red clover) at 200 uM after 120 hr Trifolium pratense None
Increase of shoot development during seeding stage in Physalis ixocarpa up to 50 uM after 120 hr Physalis ixocarpa None
Increase of root development during seeding stage in Trifolium pratense (red clover) at 50 to 300 uM after 120 hr Trifolium pratense None
Increase of root development during seeding stage in Lactuca sativa (lettuce) at 50 to 300 uM after 120 hr Lactuca sativa None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at > 500 uM after 48 hr Lolium multiflorum 100.0 %
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination at > 500 uM after 48 hr Lactuca sativa 100.0 %
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr Trifolium pratense 45000.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr Trifolium pratense 45000.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr Physalis ixocarpa 70100.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr Physalis ixocarpa 65500.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr Lactuca sativa 87500.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr Lactuca sativa 89500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr Lolium multiflorum 82100.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr Lolium multiflorum 87500.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr Trifolium pratense 40000.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr Physalis ixocarpa 55200.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr Lactuca sativa 85500.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr Lolium multiflorum 79900.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2271140
PubChem 76334178
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