OCTYL_GALLATE


Synonyms	E311
UNII	079IIA2811
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	NRPKURNSADTHLJ-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H22O5
Molecular Weight	282.33
AlogP	4.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	86.99
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 assessed as reduction in plasma membrane fluidity at 100 ug/mL	Saccharomyces cerevisiae	None
Antifeeding activity against Coptotermes formosanus undifferentiated larvae assessed as induction of feeding deterrence using 0.5% w/w compound treated filter paper disks measured after 1 week by no-choice feeding test	Coptotermes formosanus	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method	Ralstonia solanacearum	12.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	11.0 mm
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	12.5 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	6.25 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL277346
FDA SRS	079IIA2811
PubChem	61253
SureChEMBL	SCHEMBL36234

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).