DEACETYLNIMBIN

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Search structure


Synonyms	6-Deacetylnimbin
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	CTBHKOAPXBDFPX-PQYHCQQJSA-N
Smiles	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@H](O)[C@H]5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC
InChI	InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H34O8
Molecular Weight	498.56
AlogP	2.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	112.27
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	1581.2 ug		Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	280.6 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	74.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 200 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	78.5 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 100 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	85.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 50 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	87.5 %
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	39.12 %
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	18.29 %
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	46.75 %
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	0.425 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	2.33 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	21.0 %
Antifeedant activity against larvae of Spodoptera litura in castor leaves relative to control	Spodoptera litura	34.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1774398
PubChem	10505484
ZINC	ZINC08382509

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).