(7-METHOXY-2,2-DIMETHYL-2H-CHROMEN-3-YL)ACETIC ACID

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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	MHLOJQRDVOFWND-UHFFFAOYSA-N
Smiles	COc1ccc2C=C(CC(=O)O)C(C)(C)Oc2c1
InChI	InChI=1S/C14H16O4/c1-14(2)10(7-13(15)16)6-9-4-5-11(17-3)8-12(9)18-14/h4-6,8H,7H2,1-3H3,(H,15,16)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H16O4
Molecular Weight	248.27
AlogP	2.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.76
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	23.2
Antifeeding activity against Aphididae (aphids) in compound treated chinese cabbage leaves assessed as settled aphids measured up to 24 hr	Aphididae	None
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	94.1
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	70.9
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Sitophilus granarius	1.8
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	98.8
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	35.2
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Leptinotarsa decemlineata	63.6
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Sitophilus granarius	95.7
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Sitophilus granarius	97.5
Antifeeding activity against Trogoderma granarium (khapra beetle) larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Trogoderma granarium	108.0
Antifeeding activity against Trogoderma granarium (khapra beetle) larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Trogoderma granarium	86.0
Antifeeding activity against Trogoderma granarium (khapra beetle ) larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Trogoderma granarium	22.0
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	97.5
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	95.7
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	80.2
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	1.8
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	86.4
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test	Tribolium confusum	-6.2

Cross References

Resources	Reference
ChEMBL	CHEMBL2252759
PubChem	11379643

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).