(5R,7R,8S,9R)-8,9-DIHYDROXY-7-(HYDROXYMETHYL)-2-THIOXO-6-OXA-1,3-DIAZASPIRO[4.4]NONAN-4-ONE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	SZGKBFNECPDCCH-WVQVIYPNSA-N
Smiles	OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C7H10N2O5S/c10-1-2-3(11)4(12)7(14-2)5(13)8-6(15)9-7/h2-4,10-12H,1H2,(H2,8,9,13,15)/t2-,3-,4-,7-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H10N2O5S
Molecular Weight	234.23
AlogP	-1.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	143.14
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Herbicidal activity against three-leaf stage Abutilon theophrasti (velvetleaf) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Abutilon theophrasti	80.0 %
Herbicidal activity against three-leaf stage Ambrosia artemisiifolia (ragweed) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Ambrosia artemisiifolia	80.0 %
Herbicidal activity against 3-leaf stage tall Ipomoea purpurea (common morning-glory) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Ipomoea purpurea	80.0 %
Herbicidal activity against three-leaf stage Xanthium strumarium (cocklebur) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Xanthium strumarium	95.0 %
Herbicidal activity against three-leaf stage Solanum nigrum (black nightshade) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Solanum nigrum	80.0 %
Herbicidal activity against three-leaf stage Sorghum halepense (Johnson grass) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Sorghum halepense	95.0 %
Herbicidal activity against three-leaf stage Setaria viridis (green foxtail) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Setaria viridis	95.0 %
Herbicidal activity against three-leaf stage Panicum dichotomiflorum assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Panicum dichotomiflorum	80.0 %
Herbicidal activity against three-leaf stage Digitaria sanguinalis (hairy crabgrass) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Digitaria sanguinalis	95.0 %
Herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) assessed as plant growth inhibition at 1000 ppm applied through foliar spraying measured after 10 days post compound treatment relative to untreated control	Echinochloa crus-galli	95.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2285998
PubChem	10752146

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).