THAXTOMIN A O-ISOMER

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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 XNRUYCJWMXPFHD-HTAPYJJXSA-N
Smiles CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4ccccc4O)C1=O
InChI
InChI=1S/C22H22N4O6/c1-24-17(10-14-12-23-15-7-5-8-16(19(14)15)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-3-4-9-18(13)27/h3-9,12,17,23,27,30H,10-11H2,1-2H3/t17-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O6
Molecular Weight 438.43
AlogP 2.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 142.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 0.25 kg/ha after 9 days relative to control Avena fatua 0.0 %
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 0.5 kg/ha after 9 days relative to control Avena fatua 0.0 %
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 1 kg/ha after 9 days relative to control Avena fatua 0.0 %
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 2 kg/ha after 9 days relative to control Avena fatua 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 0.25 kg/ha after 9 days relative to control Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 0.5 kg/ha after 9 days relative to control Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 1 kg/ha after 9 days relative to control Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 2 kg/ha after 9 days relative to control Echinochloa crus-galli 20.0 %
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 0.25 kg/ha after 9 days relative to control Ipomoea hederacea 0.0 %
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 0.5 kg/ha after 9 days relative to control Ipomoea hederacea 10.0 %
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 1 kg/ha after 9 days relative to control Ipomoea hederacea 40.0 %
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 2 kg/ha after 9 days relative to control Ipomoea hederacea 40.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 0.25 kg/ha after 9 days relative to control Helianthus annuus 0.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 0.5 kg/ha after 9 days relative to control Helianthus annuus 10.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 1 kg/ha after 9 days relative to control Helianthus annuus 75.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 2 kg/ha after 9 days relative to control Helianthus annuus 75.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as root tip puffing after 9 days by agarose-based test Agrostis stolonifera var. palustris None
Herbicidal activity against Agrostis stolonifera var. palustris assessed as stunting after 9 days by agarose-based test Agrostis stolonifera var. palustris None
Growth inhibition of Arabidopsis thaliana var. Columbia assessed as root tip puffing after 9 days by agarose-based test Arabidopsis thaliana None
Growth inhibition of Arabidopsis thaliana var. Columbia assessed as stunting after 9 days by agarose-based test Arabidopsis thaliana None
Herbicidal activity against Agrostis stolonifera var. palustris after 9 days by agarose-based test Agrostis stolonifera var. palustris 90.0 ppb
Growth inhibition of Arabidopsis thaliana var. Columbia after 9 days by agarose-based test Arabidopsis thaliana 100.0 ppb

Cross References

Resources Reference
ChEMBL CHEMBL2270640
PubChem 76326879
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