DODECYL GALLATE


Synonyms	Dodecyl 3,4,5-trihydroxybenzoate E312 n-dodecylgallate
UNII	45612DY463
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	RPWFJAMTCNSJKK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H30O5
Molecular Weight	338.44
AlogP	5.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	86.99
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
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	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	None
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	1600.0 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	1600.0 ug.mL-1
Drug uptake in Saccharomyces cerevisiae ATCC 7754 at 50 to 100 ug/ml after 5 seconds	Saccharomyces cerevisiae	None

Cross References

Resources	Reference
ChEMBL	CHEMBL16121
FDA SRS	45612DY463
PubChem	14425
SureChEMBL	SCHEMBL36820

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).