2-EXO-BENZOXY-1,4-CINEOLE

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Search structure


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	GRCFKZZVEJBTSU-DJIMGWMZSA-N
Smiles	CC(C)[C@]12CC[C@@](C)(O1)[C@@H](C2)OC(=O)c3ccccc3
InChI	InChI=1S/C17H22O3/c1-12(2)17-10-9-16(3,20-17)14(11-17)19-15(18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t14-,16-,17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H22O3
Molecular Weight	274.35
AlogP	3.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Lolium rigidum	0.7
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Lolium rigidum	1.2
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Lolium rigidum	0.8
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Raphanus sativus	0.4
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Raphanus sativus	1.0
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole	Raphanus sativus	0.7
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Lolium rigidum	46.3 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Lolium rigidum	23.7 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Lolium rigidum	28.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Raphanus sativus	82.9 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Raphanus sativus	64.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control	Raphanus sativus	54.7 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish)seeds assessed as seed germination inhibition at 25 degC after 72 hr by laboratory-based agar medium bioassay	Raphanus sativus	None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay	Lolium rigidum	0.0001 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay	Lolium rigidum	0.1 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay	Lolium rigidum	0.0001 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay	Raphanus sativus	None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay	Raphanus sativus	0.01 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay	Raphanus sativus	0.01 mol/L

Cross References

Resources	Reference
ChEMBL	CHEMBL2229482
PubChem	76325989

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).