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 ...

Structure

InChI Key AYXPYQRXGNDJFU-RWXDJMAFSA-N
Smiles C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CC[C@]2(C)O)C3(C)C
InChI
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O
Molecular Weight 222.37
AlogP 3.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 26.3 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 2.1 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.7 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 99.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 5.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 2.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 1.7 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 94.3 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 10.1 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 6.1 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 5.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 65.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 11.7 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 11.4 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 3.1 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 58.1 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 4.9 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 3.9 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 2.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 24 mg/l after 72 hr by spectrophotometry Bacillus cereus 95.7 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 2.4 mg/l after 72 hr by spectrophotometry Bacillus cereus 18.6 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.24 mg/l after 72 hr by spectrophotometry Bacillus cereus 8.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 0.03 mg/l after 72 hr by spectrophotometry Bacillus cereus 0.6 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 22.6 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.9 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 99.4 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 5.8 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 92.0 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 8.2 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 61.2 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 11.1 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 39.1 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 4.4 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 12 mg/l after 72 hr by spectrophotometry Bacillus cereus 63.6 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 1.2 mg/l after 72 hr by spectrophotometry Bacillus cereus 13.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2269082
PubChem 11858788
SureChEMBL SCHEMBL6514267
ZINC ZINC36489705