2-METHOXY-5-METHYL-6-METHOXYMETHYL-P-BENZOQUINON


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	DENRMFYMQMGYPD-UHFFFAOYSA-N
Smiles	COCC1=C(C)C(=O)C=C(OC)C1=O
InChI	InChI=1S/C10H12O4/c1-6-7(5-13-2)10(12)9(14-3)4-8(6)11/h4H,5H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H12O4
Molecular Weight	196.2
AlogP	0.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Phytophthora capsici PCM81 assessed as inhibition of zoospore germination at 500 mg/L at 24 degC for 8 hr	Phytophthora capsici	97.0 %
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 100 ppm at 24 degC for 8 hr	Phytophthora capsici	65.0 %
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 500 ppm at 24 degC for 8 hr	Phytophthora capsici	3.0 %
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 1000 ppm at 24 degC for 8 hr	Phytophthora capsici	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229526
PubChem	60203128

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).