HYDROXYTHAXTOMIN C

/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 CRDXCBHAFGPWRN-LAUBAEHRSA-N
Smiles CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N[C@@](O)(Cc4ccccc4)C1=O
InChI
InChI=1S/C21H20N4O5/c1-24-17(10-14-12-22-15-8-5-9-16(18(14)15)25(29)30)19(26)23-21(28,20(24)27)11-13-6-3-2-4-7-13/h2-9,12,17,22,28H,10-11H2,1H3,(H,23,26)/t17-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N4O5
Molecular Weight 408.41
AlogP 2.05
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 131.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0
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 20.0 %
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 80.0 %
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 95.0 %
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 100.0 %
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 None
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 None
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 None
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 None
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 None
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 None
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 0.0 %
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 20.0 %
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 70.0 %
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 40.0 ppb
Growth inhibition of Arabidopsis thaliana var. Columbia after 9 days by agarose-based test Arabidopsis thaliana 40.0 ppb

Cross References

Resources Reference
ChEMBL CHEMBL2270638
PubChem 76312457
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