4-EPI-ETHIOSOLIDE


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	USWKEJMURBWWQX-FSDSQADBSA-N
Smiles	CC[C@H]1OC(=O)[C@@H]2OC(=O)C(=C)[C@H]12
InChI	InChI=1S/C9H10O4/c1-3-5-6-4(2)8(10)13-7(6)9(11)12-5/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10O4
Molecular Weight	182.17
AlogP	0.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of seedlings growth after 5 days	Medicago sativa	100.0 %
Herbicidal activity against Lepidium sativum assessed as inhibition of seedlings growth after 2 days	Lepidium sativum	100.0 %
Antimicrobial activity against Eurotium repens at 1 mg by agar diffusion test	Eurotium repens	None
Antimicrobial activity against 'Chlorella' fusca at 1 mg by agar diffusion test	Chlorella fusca	3.0 mm
Antimicrobial activity against Mycotypha microspora at 1 mg by agar diffusion test	Mycotypha microspora	6.0 mm
Antimicrobial activity against Microbotryum violaceum at 1 mg by agar diffusion test	Microbotryum violaceum	10.0 mm
Antimicrobial activity against Bacillus megaterium at 1 mg by agar diffusion test	Bacillus megaterium	5.0 mm
Antimicrobial activity against Escherichia coli at 1 mg by agar diffusion test	Escherichia coli	5.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2287550
PubChem	10464944

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).