POLYGODIAL

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Search structure


Synonyms	Polygodial
UNII	5FAF7T66M7
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	AZJUJOFIHHNCSV-KCQAQPDRSA-N
Smiles	CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O
InChI	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H22O2
Molecular Weight	234.33
AlogP	2.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 assessed as reduction in plasma membrane fluidity at 25 ug/mL	Saccharomyces cerevisiae	None
Antifungal activity against Zygosaccharomyces bailii assessed as reduction in cell viability at 100 ug/mL treated at 24, 48, 78 and 96 hr measured after 1 hr of each addition	Zygosaccharomyces bailii	None
Antifungal activity against Zygosaccharomyces bailii assessed as growth inhibition at MFC measured after 24 hr by macrodilution assay in presence of cycloheximide protein synthesis inhibitor	Zygosaccharomyces bailii	None
Antifungal activity against Zygosaccharomyces bailii assessed as growth inhibition measured after 48 hr by macrodilution assay	Zygosaccharomyces bailii	50.0 ug.mL-1		Antifungal activity against Zygosaccharomyces bailii assessed as growth inhibition measured after 48 hr by macrodilution assay	Zygosaccharomyces bailii	50.0 ug ml-1
Antifungal activity against Cryptococcus neoformans CECT 1075 after 48 hr	Cryptococcus neoformans	100.0 ug.mL-1
Antifungal activity against Candida albicans CECT 1394 after 48 hr	Candida albicans	100.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae S3 after 48 hr	Saccharomyces cerevisiae	100.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 24 hr	Pseudomonas aeruginosa	100.0 ug.mL-1
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium after 24 hr	Salmonella enterica subsp. enterica serovar Typhimurium	100.0 ug.mL-1
Antibacterial activity against Proteus after 24 hr	Proteus	100.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 8 after 24 hr	Staphylococcus aureus	100.0 ug.mL-1
Antibacterial activity against Enterococcus faecalis OGIX after 24 hr	Enterococcus faecalis	100.0 ug.mL-1
Antibacterial activity against Bacillus subtilis CECT 397 after 24 hr	Bacillus subtilis	100.0 ug.mL-1
Cytotoxicity against Homo sapiens (human) HT-29 cells	Homo sapiens	2.5 ug.mL-1
Cytotoxicity against Homo sapiens (human) SK-MEL-28 cells	Homo sapiens	2.5 ug.mL-1
Cytotoxicity against Homo sapiens (human) P388 cells	Homo sapiens	1.2 ug.mL-1
Cytotoxicity against Homo sapiens (human) A549 cells	Homo sapiens	2.5 ug.mL-1
Antifeedant activity against Spodoptera littoralis at 10 ppm	Spodoptera littoralis	24.9 %
Antifeedant activity against Spodoptera littoralis at 100 ppm	Spodoptera littoralis	7.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL254550
FDA SRS	5FAF7T66M7
PubChem	72503
SureChEMBL	SCHEMBL258239
ZINC	ZINC04098293

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).