17-HYDROXYAZADIRADIONE

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Search structure


Synonyms	17-Hydroxyazadiradione
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	QXKHBVSTPRHRQV-CWUDDJIGSA-N
Smiles	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)[C@@]4(O)c5cocc5)[C@]13C
InChI	InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H34O6
Molecular Weight	466.57
AlogP	3.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	93.81
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 200 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	9.4 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 300 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	8.6 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 100 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	16.5 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 50 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	17.8 ug
Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	235.6 ug		Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	67.8 ug
Antifeedant activity against Reticulitermes speratus assessed as survival at 300 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	33.5 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 200 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	50.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 100 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	61.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 50 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	73.0 %
Antifeedant activity against Reticulitermes speratus assessed as reduction in feeding at 100 to 200 ug/disk after 30 days by no-choice bioassay relative to vehicle-control	Reticulitermes speratus	80.0 %
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as efficacy of conversion of digested food at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 46.45 +/- 4.12%)	Cnaphalocrocis medinalis	38.66 %
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as efficacy of conversion of ingested food at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 20.81 +/- 1.58%)	Cnaphalocrocis medinalis	18.25 %
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as approximate digestibility at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 44.81 +/- 4.12%)	Cnaphalocrocis medinalis	47.22 %
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as relative consumption rate at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 0.524 +/- 0.03 mg/mg/day)	Cnaphalocrocis medinalis	0.957 mg/mg/day
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as relative growth rate at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 0.524 +/- 0.03 mg/mg/day)	Cnaphalocrocis medinalis	0.42 mg/mg/day
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as consumption index at 1 ppm measured every 24 hr for 4 days by gravimetric method (Rvb = 2.52 +/- 0.15 mg/mg/day)	Cnaphalocrocis medinalis	2.31 mg/mg/day
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as reduction in diet consumption after 12 hr by leaf cut-choice assay	Cnaphalocrocis medinalis	None
Antifeedant activity against 4 hr starved fifth-instar larval stage of Cnaphalocrocis medinalis infested compound-treated rice leaves assessed as feeding deterrence index at 2 ppm after 12 hr by leaf cut-choice assay (Rvb = 0.05 +/- 0.003%)	Cnaphalocrocis medinalis	23.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1774390
PubChem	52951892

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).