(2R,3S,4R,5S,)-7-BENZYLAMINO-3,4-DIHYDROXY-2-(HYDROXYMETHYL)-1-OXA-6,8-DIAZASPIRO[4.4]NON-6-EN-9-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	YFRDJFLTPFWOJT-ZHSDAYTOSA-N
Smiles	OC[C@H]1O[C@]2(N=C(NCc3ccccc3)NC2=O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C14H17N3O5/c18-7-9-10(19)11(20)14(22-9)12(21)16-13(17-14)15-6-8-4-2-1-3-5-8/h1-5,9-11,18-20H,6-7H2,(H2,15,16,17,21)/t9-,10-,11-,14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H17N3O5
Molecular Weight	307.3
AlogP	-0.77
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	123.41
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Herbicidal activity against three-leaf stage Abutilon theophrasti (velvetleaf) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Abutilon theophrasti	0.0 %
Herbicidal activity against three-leaf stage Ambrosia artemisiifolia (ragweed) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Ambrosia artemisiifolia	95.0 %
Herbicidal activity against three-leaf stage Xanthium strumarium (cocklebur) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Xanthium strumarium	95.0 %
Herbicidal activity against three-leaf stage Ipomoea purpurea (common morning-glory) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Ipomoea purpurea	10.0 %
Herbicidal activity against three-leaf stage Solanum nigrum (black nightshade) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Solanum nigrum	30.0 %
Herbicidal activity against three-leaf stage Sorghum halepense (Johnson grass) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Sorghum halepense	0.0 %
Herbicidal activity against three-leaf stage Panicum dichotomiflorum exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Panicum dichotomiflorum	0.0 %
Herbicidal activity against three-leaf stage Digitaria sanguinalis (hairy crabgrass) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Digitaria sanguinalis	0.0 %
Herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Echinochloa crus-galli	0.0 %
Herbicidal activity against three-leaf stage Setaria viridis (green foxtail) exposed to foliar compound spraying at 1000 ppm measured 10 days after compound treatment	Setaria viridis	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271243
PubChem	76323341

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).