(12R)-12,15,16-TRIACETOXY-NEOCLEROD-3,13E-DIENE


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	ZQFHWCWAPUVGOS-LKYLEVJKSA-N
Smiles	C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)C[C@@H](OC(=O)C)\C(=C\COC(=O)C)\COC(=O)C
InChI	InChI=1S/C26H40O6/c1-17-9-8-10-24-25(17,6)13-11-18(2)26(24,7)15-23(32-21(5)29)22(16-31-20(4)28)12-14-30-19(3)27/h9,12,18,23-24H,8,10-11,13-16H2,1-7H3/b22-12+/t18-,23-,24+,25+,26+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H40O6
Molecular Weight	448.59
AlogP	4.38
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	78.9
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Myzus persicae (green peach aphid) assessed feeding settling inhibition index at 50 ug/cm2 relative to untreated control	Myzus persicae	33.5 %
Nutritional effect in Spodoptera littoralis L6 larvae assessed as food consumption at 20 ug/insect administered through oral cannulation after 72 hr relative to untreated control	Spodoptera littoralis	40.02 %
Nutritional effect in Spodoptera littoralis L6 larvae assessed as weight gain at 20 ug/insect administered through oral cannulation after 72 hr relative to untreated control	Spodoptera littoralis	30.69 %
Antifeedant activity against Spodoptera littoralis assessed as inhibition of feeding at 50 ug/cm2 by choice feeding assay relative to untreated control	Spodoptera littoralis	28.1 %
Antifeedant activity against Spodoptera littoralis assessed as inhibition of feeding by choice feeding assay relative to untreated control	Spodoptera littoralis	50.0 microg/cm2
Toxicity against Leptinotarsa decemlineata assessed as insect mortality administered through hemolymph injection after 72 hr	Leptinotarsa decemlineata	8.0 %
Antifeedant activity against Leptinotarsa decemlineata assessed as inhibition of feeding by no-choice feeding assay relative to untreated control	Leptinotarsa decemlineata	50.0 microg/cm2
Antifeedant activity against Leptinotarsa decemlineata assessed as inhibition of feeding at 50 ug/cm2 by no-choice feeding assay relative to untreated control	Leptinotarsa decemlineata	35.5 %
Antifeedant activity against Leptinotarsa decemlineata assessed as inhibition of feeding by choice feeding assay relative to untreated control	Leptinotarsa decemlineata	50.0 microg/cm2
Antifeedant activity against Leptinotarsa decemlineata assessed as inhibition of feeding at 50 ug/cm2 by choice feeding assay relative to untreated control	Leptinotarsa decemlineata	31.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269837
PubChem	76323250

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).