13-DEOXYITOL 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	WAGPFAGUEWCYBO-SCQWKDOESA-N
Smiles	CC(C)[C@@H]1[C@H](O)[C@H]2[C@@](C)(CO)[C@@]3(O)CC[C@@H](C)[C@H]3[C@H]4OC[C@]1(C)[C@@]24O
InChI	InChI=1S/C20H34O5/c1-10(2)12-14(22)15-17(4,8-21)19(23)7-6-11(3)13(19)16-20(15,24)18(12,5)9-25-16/h10-16,21-24H,6-9H2,1-5H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H34O5
Molecular Weight	354.48
AlogP	0.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	90.15
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Contact toxicity against macropterous female Sogatella furcifera applied topically measured per insect	Sogatella furcifera	2.0 ug
Contact toxicity against macropterous female Nilaparvata lugens (brown planthopper) applied topically measured per insect	Nilaparvata lugens	2.0 ug
Contact toxicity against third-instar larval stage of Spodoptera litura applied topically measured per insect	Spodoptera litura	0.22 ug
Contact toxicity against third-instar larval stage of Plutella xylostella (diamondback moth) applied topically measured per insect	Plutella xylostella	0.22 ug
Antifeedant activity against fourth-instar nymph stage of Nilaparvata lugens (brown planthopper) in tillering to booting period rice seedlings	Nilaparvata lugens	38.9 ug ml-1
Antifeedant activity against fourth-instar nymph stage of Sogatella furcifera in tillering to booting period rice seedlings	Sogatella furcifera	23.5 ug ml-1
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) in cabbage mustard leaves	Plutella xylostella	29.3 ug ml-1
Antifeedant activity against third-instar larval stage of Spodoptera litura in cabbage mustard leaves	Spodoptera litura	50.1 ug ml-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2270396

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).