ASARALDEHYDE

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Synonyms
UNII NDU8J2Q00D
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 IAJBQAYHSQIQRE-UHFFFAOYSA-N
Smiles COc1cc(OC)c(C=O)cc1OC
InChI
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 1.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Staphylococcus epidermidis at 100 ug/ml after 72 hr Staphylococcus epidermidis None
Antimicrobial activity against Staphylococcus aureus at 100 ug/ml after 72 hr Staphylococcus aureus None
Antimicrobial activity against Escherichia coli at 100 ug/ml after 72 hr Escherichia coli None
Antimicrobial activity against Fusarium oxysporum at 100 ug/ml after 72 hr Fusarium oxysporum None
Antimicrobial activity against Aspergillus parasiticus at 100 ug/ml after 72 hr Aspergillus parasiticus None
Antimicrobial activity against Aspergillus flavus at 100 ug/ml after 72 hr Aspergillus flavus None
Antimicrobial activity against Candida albicans at 100 ug/ml after 72 hr Candida albicans None
Antifeedant activity against Manduca sexta at 100 ug/ml after 6 days Manduca sexta None
Antifeedant activity against Heliothis virescens (tobacco budworm) at 100 ug/ml after 6 days Heliothis virescens None
Antifeedant activity against Helicoverpa zea (corn earworm) at 100 ug/ml after 6 days Helicoverpa zea None
Mosquitocidal activity against fourth-instar larvae of Aedes aegypti assessed as mortality after 24 hr Aedes aegypti None
Nematicidal activity against Panagrellus redivivus assessed as mortality at 100 ug/ml after 24 hr by microscopic analysis Panagrellus redivivus None
Nematicidal activity against Caenorhabditis elegans assessed as mortality at 100 ug/ml after 24 hr by microscopic analysis Caenorhabditis elegans None
Antimicrobial activity against Pichia kudriavzevii at 100 ug/ml after 72 hr Pichia kudriavzevii None
Antimicrobial activity against Candida parapsilosis at 100 ug/ml after 72 hr Candida parapsilosis None
Antimicrobial activity against Trichophyton rubrum MTCC 296 assessed as growth inhibition after 5 days by broth microdilution method Trichophyton rubrum 160000.0 nM
Antimicrobial activity against Aspergillus sydowii MTCC 4335 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus sydowii 5100000.0 nM
Antimicrobial activity against Aspergillus parasiticus MTCC 2797 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus parasiticus 2550000.0 nM
Antimicrobial activity against Aspergillus niger MTCC 404 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus niger 5100000.0 nM
Antimicrobial activity against Pichia kudriavzevii MTCC 231 assessed as growth inhibition after 24 hr by broth microdilution method Pichia kudriavzevii 2550000.0 nM
Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method Candida albicans 2550000.0 nM
Antimicrobial activity against Enterobacter cloacae MTCC 509 assessed as growth inhibition after 24 hr by broth microdilution method Enterobacter cloacae 10190000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa MTCC 424 assessed as growth inhibition after 24 hr by broth microdilution method Pseudomonas aeruginosa 2550000.0 nM
Antimicrobial activity against Klebsiella pneumoniae MTCC 109 assessed as growth inhibition after 24 hr by broth microdilution method Klebsiella pneumoniae 10190000.0 nM
Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method Escherichia coli 10190000.0 nM
Antimicrobial activity against Burkholderia cepacia MTCC 438 assessed as growth inhibition after 24 hr by broth microdilution method Burkholderia cepacia 5100000.0 nM
Antimicrobial activity against Micrococcus luteus MTCC 2470 assessed as growth inhibition after 24 hr by broth microdilution method Micrococcus luteus 2550000.0 nM
Antimicrobial activity against Bacillus subtilis MTCC 121 assessed as growth inhibition after 24 hr by broth microdilution method Bacillus subtilis 5100000.0 nM
Antimicrobial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus aureus 5100000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1164301
FDA SRS NDU8J2Q00D
PubChem 20525
SureChEMBL SCHEMBL333451
ZINC ZINC00336939
CONTENTS