1-OCTEN-3-OL

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Molecule Category Free-form
UNII BYV0MEV7V1
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 VSMOENVRRABVKN-QMMMGPOBSA-N
Smiles CCCCC[C@@H](O)C=C
InChI
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O
Molecular Weight 128.21
AlogP 2.53
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 1286.0 ug.mL-1 Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 10000000.0 nM
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 678.64 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 96.5 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 8.9 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 7.9 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 6.3 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 12.48 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 8.3 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 678.64 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 80.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 8.7 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 5.7 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 6.6 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 12.48 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 3.6 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 678.64 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 39.8 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 8.2 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 5.0 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 6.7 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 12.48 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 5.4 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 678.64 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 98.8 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 21.5 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 13.5 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 14.3 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 12.48 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 678.64 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 98.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 25.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 17.7 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 16.7 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 12.48 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 18.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 678.64 mg/l after 72 hr by spectrophotometry Bacillus cereus 90.8 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 135.68 mg/l after 72 hr by spectrophotometry Bacillus cereus 7.6 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 67.88 mg/l after 72 hr by spectrophotometry Bacillus cereus 4.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 25.52 mg/l after 72 hr by spectrophotometry Bacillus cereus 0.0 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 12.48 mg/l after 72 hr by spectrophotometry Bacillus cereus 0.0 %
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 87.2 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 50.2 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 27.3 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 90.4 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 79.1 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 339.32 mg/l after 72 hr by spectrophotometry Bacillus cereus 54.6 %

Cross References

Resources Reference
ChEMBL CHEMBL1230177
FDA SRS BYV0MEV7V1
PDB 3OL
PubChem 6992244
SureChEMBL SCHEMBL444600
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