VENTILOQUINONE 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	QKLVHWJTSFVTRV-NKWVEPMBSA-N
Smiles	COc1c2OCOc2c(O)c3C(=O)C4=C([C@@H](C)O[C@@H](C)C4)C(=O)c13
InChI	InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H16O7
Molecular Weight	332.3
AlogP	1.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	91.29
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed by dual choice leaf disc bioassay	Spodoptera litura	40.0 %
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 1 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 53 +/- 2.44 to 53.6 +/- 2.61 cm'2)	Spodoptera litura	25.2 cm2
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 5 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 52.6 +/- 1.34 to 55.6 +/- 3.71 cm'2)	Spodoptera litura	19.8 cm2
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 10 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 52.8 +/- 2.50 to 53.6 +/- 4.76 cm'2)	Spodoptera litura	7.2 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed by dual choice leaf disk bioassay	Henosepilachna vigintioctopunctata	47.0 %
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 1 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.75 +/- 0.06 to 0.92 +/- 0.05 cm'2)	Henosepilachna vigintioctopunctata	0.46 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 5 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.74 +/- 0.02 to 0.91 +/- 0.01 cm'2)	Henosepilachna vigintioctopunctata	0.28 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 10 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.78 +/- 0.04 to 0.99 +/- 0.17 cm'2)	Henosepilachna vigintioctopunctata	0.07 cm2

Cross References

Resources	Reference
ChEMBL	CHEMBL2269918
PubChem	76323252

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).