SAMADERINS A


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	BHRGGWSNTHQGED-QNHMRRABSA-N
Smiles	CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12
InChI	InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H18O6
Molecular Weight	330.33
AlogP	0.05
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	89.9
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Spodoptera litura assessed as pupal mortality at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	7.4 %
Growth regulating activity of Spodoptera litura assessed as pupal time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	8.8 day
Growth regulating activity of Spodoptera litura assessed as total larval time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	15.1 day
Growth regulating activity of Spodoptera litura assessed as sixth-instar time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	4.8 day
Growth regulating activity of Spodoptera litura assessed as fifth-instar time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	3.6 day
Growth regulating activity of Spodoptera litura assessed as fourth-instar time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	3.6 day
Growth regulating activity of Spodoptera litura assessed as third-instar time at 0.5 ug/cm'2 of castor leaf area after 24 hr	Spodoptera litura	2.9 day
Antifeedant activity against Spodoptera litura at 1 ug/cm'2 of castor leaf area relative to control	Spodoptera litura	16.2 %
Antifeedant activity against Spodoptera litura at 5 ug/cm'2 of castor leaf area relative to control	Spodoptera litura	21.1 %
Antifeedant activity against Spodoptera litura at 0.5 ug/cm'2 of castor leaf area relative to control	Spodoptera litura	18.9 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270648

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).

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).