(+/-)-(3AR,9BS)-3A-IODO-7-METHOXY-4,4-DIMETHYL-3A,9B-DIHYDRO-3H,4H-FURO[3,2-C]CHROMEN-2-ONE

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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	XILDCCHKEPUDLM-GXTWGEPZSA-N
Smiles	COc1ccc2[C@@H]3OC(=O)C[C@]3(I)C(C)(C)Oc2c1
InChI	InChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H15IO4
Molecular Weight	374.17
AlogP	3.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	44.76
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	19.0

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	61.6
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	143.0
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	81.4
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	21.1
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	134.1
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	38.3
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	95.8
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	93.4
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	114.5
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	111.4
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	79.8
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	31.6
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	114.5
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	93.4
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	94.2
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	21.1
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	77.5
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	16.7

Cross References

Resources	Reference
ChEMBL	CHEMBL2252758
PubChem	11485611

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).