INUVISCOLIDE


Synonyms	Inuviscolide
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	GTYUWNQOOLJZBM-XLFUENPSSA-N
Smiles	C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C
InChI	InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H20O3
Molecular Weight	248.32
AlogP	2.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settled on leaf disk	Myzus persicae	None
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settling inhibition on leaf disk at 100 ug/cm'2 relative to control	Myzus persicae	56.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settling inhibition on leaf disk at 50 ug/cm'2 relative to control	Myzus persicae	50.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settling inhibition on leaf disk at 10 ug/cm'2 relative to control	Myzus persicae	38.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settled on leaf disk at 100 ug/cm'2 relative to control (Rvb = 39 +/- 6 to 98 +/- 1%)	Myzus persicae	31.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settled on leaf disk at 10 ug/cm'2 relative to control (Rvb = 39 +/- 6 to 98 +/- 1%)	Myzus persicae	43.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated leaf disk assessed as settled on leaf disk at 50 ug/cm'2 relative to control (Rvb = 39 +/- 6 to 98 +/- 1%)	Myzus persicae	39.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL521960
PubChem	176489
SureChEMBL	SCHEMBL12476693
ZINC	ZINC06067341

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).