BEDDOMEILACTONE

/static/temp/default.svg

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	PGXOUBODVZDNTD-WPVJURGTSA-N
Smiles	C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(COC(=O)C[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChI	InChI=1S/C30H44O5/c1-18(2)13-20(31)14-19(3)21-9-10-28(6)23-8-7-22-26(4,25(33)34)17-35-24(32)15-30(22)16-29(23,30)12-11-27(21,28)5/h13,19,21-23H,7-12,14-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H44O5
Molecular Weight	484.67
AlogP	5.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	80.67
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity	Reference
Reduction of egg fertility in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as oviposition deterrence index at 6 to 12 ppm	Cnaphalocrocis medinalis	None
Reduction of egg production in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as oviposition deterrence index at 12 ppm relative to control	Cnaphalocrocis medinalis	83.0 %
Reduction of egg production in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as oviposition deterrence index at 6 ppm relative to control	Cnaphalocrocis medinalis	60.0 %
Reduction of fecundity in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 25 ppm relative to control	Cnaphalocrocis medinalis	3.0 %
Reduction of fecundity in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm relative to control	Cnaphalocrocis medinalis	19.0 %
Reduction of fecundity in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm relative to control	Cnaphalocrocis medinalis	39.0 %
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 25 days (Rvb = 23.5 +/- 0.56 days)	Cnaphalocrocis medinalis	48.3 day
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 25 days (Rvb = 23.5 +/- 0.56 days)	Cnaphalocrocis medinalis	39.2 day
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm after 25 days (Rvb = 23.5 +/- 0.56 days)	Cnaphalocrocis medinalis	37.2 day
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 25 days	Cnaphalocrocis medinalis	12.1 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 48 hr (Rvb = 23.7 mg)	Cnaphalocrocis medinalis	10.2 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 48 hr (Rvb = 23.7 mg)	Cnaphalocrocis medinalis	7.2 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm after 48 hr (Rvb = 23.7 mg)	Cnaphalocrocis medinalis	13.6 mg
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 12 ppm after 48 hr	Cnaphalocrocis medinalis	None
Antifeedant activity against fourt-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 1.5 ppm after 24 hr	Cnaphalocrocis medinalis	8.97 cm2
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 12 ppm after 24 hr	Cnaphalocrocis medinalis	0.87 cm2
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 4 days	Cnaphalocrocis medinalis	None
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 1.5 to 3 ppm after 4 days	Cnaphalocrocis medinalis	None
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 4 days	Cnaphalocrocis medinalis	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270130
PubChem	76319653

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).