THAXTOMIN A

/static/temp/default.svg Search structure
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 QRDNJYNIEGRRKV-PGRDOPGGSA-N
Smiles CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4cccc(O)c4)C1=O
InChI
InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,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
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 1 ug/seedling applied to cotyledon after 1 week relative to control Helianthus annuus 0.0 %
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 10 ug/seedling applied to cotyledon after 1 week relative to control Helianthus annuus 0.0 %
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 100 ug/seedling applied to cotyledon after 1 week relative to control Helianthus annuus 0.0 %
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 1 ug/seedling applied to meristem after 1 week relative to control Helianthus annuus 50.0 %
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 10 ug/seedling applied to meristem after 1 week relative to control Helianthus annuus 90.0 %
Herbicidal activity against Helianthus annuus (sunflower) assessed as visual injury at 100 ug/seedling applied to meristem after 1 week relative to control Helianthus annuus 90.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 1 ug/seedling applied to cotyledon after 1 week relative to control Ipomoea hederacea 0.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 10 ug/seedling applied to cotyledon after 1 week relative to control Ipomoea hederacea 0.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 100 ug/seedling applied to cotyledon after 1 week relative to control Ipomoea hederacea 0.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 1 ug/seedling applied to meristem after 1 week relative to control Ipomoea hederacea 75.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 10 ug/seedling applied to meristem after 1 week relative to control Ipomoea hederacea 80.0 %
Herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 100 ug/seedling applied to meristem after 1 week relative to control Ipomoea hederacea 80.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 1 ug/seedling applied to leaf after 1 week relative to control Abutilon theophrasti 0.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 10 ug/seedling applied to leaf after 1 week relative to control Abutilon theophrasti 0.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 100 ug/seedling applied to leaf after 1 week relative to control Abutilon theophrasti 0.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 1 ug/seedling applied to meristem after 1 week relative to control Abutilon theophrasti 20.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 10 ug/seedling applied to meristem after 1 week relative to control Abutilon theophrasti 75.0 %
Pre-emergence growth inhibition of Avena fatua assessed as meristematic at 0.5 to 4 kg/ha after 16 days Avena fatua None
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as visual injury at 100 ug/seedling applied to meristem after 1 week relative to control Abutilon theophrasti 80.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as meristematic at 0.5 to 4 kg/ha after 16 days Echinochloa crus-galli None
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as meristematic at 0.5 to 4 kg/ha after 16 days Ipomoea hederacea None
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as meristematic at 0.5 to 4 kg/ha after 16 days Helianthus annuus None
Pre-emergence growth inhibition of Avena fatua assessed as stunting at 0.5 to 4 kg/ha after 16 days Avena fatua None
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as stunting at 0.5 to 4 kg/ha after 16 days Ipomoea hederacea None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as stunting at 0.5 to 4 kg/ha after 16 days Echinochloa crus-galli None
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as stunting at 0.5 to 4 kg/ha after 16 days Helianthus annuus None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) after 16 days Echinochloa crus-galli 500.0 g/ha
Pre-emergence growth inhibition of Avena fatua after 16 days Avena fatua 500.0 g/ha
Pre-emergence growth inhibition of Helianthus annuus (sunflower) after 16 days Helianthus annuus 500.0 g/ha
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) after 16 days Ipomoea hederacea 500.0 g/ha
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as wilting at 0.5 to 4 kg/ha after 9 days Echinochloa crus-galli None
Post-emergence growth inhibition of Avena fatua assessed as wilting at 0.5 to 4 kg/ha after 9 days Avena fatua None
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as wilting at 0.5 to 4 kg/ha after 9 days Ipomoea hederacea None
Post-emergence growth inhibition of Avena fatua assessed as meristematic at 0.5 to 4 kg/ha after 9 days Avena fatua None
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as wilting at 0.5 to 4 kg/ha after 9 days Helianthus annuus None
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as meristematic at 0.5 to 4 kg/ha after 9 days Ipomoea hederacea None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as meristematic at 0.5 to 4 kg/ha after 9 days Echinochloa crus-galli None
Post-emergence growth inhibition of Avena fatua assessed as stunting at 0.5 to 4 kg/ha after 9 days Avena fatua None
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as meristematic at 0.5 to 4 kg/ha after 9 days Helianthus annuus None
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as stunting at 0.5 to 4 kg/ha after 9 days Ipomoea hederacea None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as stunting at 0.5 to 4 kg/ha after 9 days Echinochloa crus-galli None
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as stunting at 0.5 to 4 kg/ha after 9 days Helianthus annuus None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) after 9 days Echinochloa crus-galli 2.0 kg/ha
Post-emergence growth inhibition of Avena fatua after 9 days Avena fatua 2.0 kg/ha
Post-emergence growth inhibition of Helianthus annuus (sunflower) after 9 days Helianthus annuus 500.0 g/ha
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) after 9 days Ipomoea hederacea 500.0 g/ha
Pre-emergence growth inhibition of Avena fatua assessed as visual injury at 0.5 kg/ha after 16 days relative to control Avena fatua 100.0 %
Pre-emergence growth inhibition of Avena fatua assessed as visual injury at 2 kg/ha after 16 days relative to control Avena fatua 100.0 %
Pre-emergence growth inhibition of Avena fatua assessed as visual injury at 1 kg/ha after 16 days relative to control Avena fatua 100.0 %
Pre-emergence growth inhibition of Avena fatua assessed as visual injury at 4 kg/ha after 16 days relative to control Avena fatua 100.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 1 kg/ha after 16 days relative to control Echinochloa crus-galli 98.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 0.5 kg/ha after 16 days relative to control Echinochloa crus-galli 98.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 2 kg/ha after 16 days relative to control Echinochloa crus-galli 100.0 %
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 0.5 kg/ha after 16 days relative to control Ipomoea hederacea 100.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 4 kg/ha after 16 days relative to control Echinochloa crus-galli 100.0 %
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 1 kg/ha after 16 days relative to control Ipomoea hederacea 100.0 %
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 4 kg/ha after 16 days relative to control Ipomoea hederacea 100.0 %
Pre-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 2 kg/ha after 16 days relative to control Ipomoea hederacea 100.0 %
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 1 kg/ha after 16 days relative to control Helianthus annuus 100.0 %
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 0.5 kg/ha after 16 days relative to control Helianthus annuus 70.0 %
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 2 kg/ha after 16 days relative to control Helianthus annuus 100.0 %
Pre-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 4 kg/ha after 16 days relative to control Helianthus annuus 100.0 %
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 30.0 %
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 2 kg/ha after 9 days relative to control Avena fatua 20.0 %
Post-emergence growth inhibition of Avena fatua assessed as visual injury at 4 kg/ha after 9 days relative to control Avena fatua 80.0 %
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 10.0 %
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 20.0 %
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 40.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as visual injury at 4 kg/ha after 9 days relative to control Echinochloa crus-galli 85.0 %
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 70.0 %
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 80.0 %
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 80.0 %
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) assessed as visual injury at 4 kg/ha after 9 days relative to control Ipomoea hederacea 85.0 %
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 75.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 1 kg/ha after 9 days relative to control Helianthus annuus 85.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 2 kg/ha after 9 days relative to control Helianthus annuus 85.0 %
Post-emergence growth inhibition of Helianthus annuus (sunflower) assessed as visual injury at 4 kg/ha after 9 days relative to control Helianthus annuus 85.0 %
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 25.0 ppb
Growth inhibition of Arabidopsis thaliana var. Columbia after 9 days by agarose-based test Arabidopsis thaliana 10.0 ppb
Herbicidal activity against Lemna minor (common duckweed) after 9 days Lemna minor 5.0 ppb
Herbicidal activity against Agrostis stolonifera var. palustris after 9 days Agrostis stolonifera var. palustris 12.0 ppb
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 0.008 ppm after 9 days relative to control Lemna minor 30.0 %
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 0.04 ppm after 9 days relative to control Lemna minor 70.0 %
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 0.2 ppm after 9 days relative to control Lemna minor 95.0 %
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 1 ppm after 9 days relative to control Lemna minor 100.0 %
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 25 ppm after 9 days relative to control Lemna minor 100.0 %
Herbicidal activity against Lemna minor (common duckweed) assessed as visual injury at 5 ppm after 9 days relative to control Lemna minor 100.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 0.008 ppm after 9 days relative to control Agrostis stolonifera var. palustris 50.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 1 ppm after 9 days relative to control Agrostis stolonifera var. palustris 100.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 25 ppm after 9 days relative to control Agrostis stolonifera var. palustris 100.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 5 ppm after 9 days relative to control Agrostis stolonifera var. palustris 100.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 0.2 ppm after 9 days relative to control Agrostis stolonifera var. palustris 100.0 %
Herbicidal activity against Agrostis stolonifera var. palustris assessed as visual injury at 0.04 ppm after 9 days relative to control Agrostis stolonifera var. palustris 80.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270642
PubChem 180098
SureChEMBL SCHEMBL12381685
CONTENTS