2-METHOXY-4-VINYLPHENOL


UNII	DA069CTH0O
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	YOMSJEATGXXYPX-UHFFFAOYSA-N
Smiles	COc1cc(C=C)ccc1O
InChI	InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.17
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Inhibition of intact Triticum aestivum (wheat) seed germination assessed as appearance of sprouts at 500 ppm after 4 days relative to wheat grains RL4137 germination	Triticum aestivum	12.0 %
Inhibition of intact Triticum aestivum (wheat) seed germination assessed as appearance of distinct rootlets at 500 ppm after 4 days relative to wheat grains RL4137 germination	Triticum aestivum	12.0 %
Growth inhibition of intact Triticum aestivum (wheat) seed assessed as appearance of sprouts at 500 ppm after 4 days relative to wheat grains RL4137 germination	Triticum aestivum	5.0 %
Growth inhibition of intact Triticum aestivum (wheat) seed assessed as appearance of distinct rootlets at 500 ppm after 4 days relative to wheat grains RL4137 germination	Triticum aestivum	3.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1232595
FDA SRS	DA069CTH0O
PubChem	332
SureChEMBL	SCHEMBL54199
ZINC	ZINC01849800

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).