DESACETYL SALANNIN


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	MJNRBOGIPLCVIM-LJEOTECVSA-N
Smiles	COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\C(=C\C)\C
InChI	InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H42O8
Molecular Weight	554.67
AlogP	3.33
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	104.43
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	1373.1 ug	Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	55.2 ug
Antifeedant activity against Reticulitermes speratus assessed as survival at 400 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	44.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 300 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	49.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 200 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	58.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 100 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	72.0 %
Antifeedant activity against larvae of Spodoptera litura in castor leaves relative to control	Spodoptera litura	44.67 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270444
PubChem	14458886

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).