(5S,7R,8S)-4,7-DIMETHOXY-7,8-DIMETHYL-9-METHYLENE-1,6-DIOXASPIRO[4.4]NON-3-EN-2-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	KXOFTNMGLNQQNY-UPZJHPNMSA-N
Smiles	COC1=CC(=O)O[C@]12O[C@@](C)(OC)[C@@H](C)C2=C
InChI	InChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H16O5
Molecular Weight	240.25
AlogP	0.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	53.99
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Candida tropicalis assessed as growth inhibition at 50 ug/disk	Candida tropicalis	None
Antimicrobial activity against Bacillus subtilis assessed as zone of lysis at 50 ug/disk	Bacillus subtilis	None
Antimicrobial activity against Xanthomonas campestris assessed as zone of lysis at 50 ug/disk	Xanthomonas campestris	None
Mycoherbicidal activity against Cirsium arvense (Canada thistle) assessed as decrease in length of necrotic lesions at 1 mg/ml by leaf-disk puncture assay	Cirsium arvense	None
Mycoherbicidal activity against Elymus repens (couch grass) assessed as decrease in length of necrotic lesions at 1 mg/ml by leaf-disk puncture assay	Elymus repens	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2230204
PubChem	23730436

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).