TRANS-3-(1,3-BENZODIOXOL-5-YL)PROP-2-ENAL

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Molecule Category Free-form
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 HZUFMSJUNLSDSZ-OWOJBTEDSA-N
Smiles O=C\C=C\c1ccc2OCOc2c1
InChI
InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8O3
Molecular Weight 176.17
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Trichophyton rubrum MTCC 296 assessed as growth inhibition after 5 days by broth microdilution method Trichophyton rubrum 350000.0 nM
Antimicrobial activity against Aspergillus sydowii MTCC 4335 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus sydowii 350000.0 nM
Antimicrobial activity against Aspergillus parasiticus MTCC 2797 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus parasiticus 710000.0 nM
Antimicrobial activity against Aspergillus niger MTCC 404 assessed as growth inhibition after 5 days by broth microdilution method Aspergillus niger 1420000.0 nM
Antimicrobial activity against Pichia kudriavzevii MTCC 231 assessed as growth inhibition after 24 hr by broth microdilution method Pichia kudriavzevii 350000.0 nM
Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method Candida albicans 350000.0 nM
Antimicrobial activity against Enterobacter cloacae MTCC 509 assessed as growth inhibition after 24 hr by broth microdilution method Enterobacter cloacae 1420000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa MTCC 424 assessed as growth inhibition after 24 hr by broth microdilution method Pseudomonas aeruginosa 350000.0 nM
Antimicrobial activity against Klebsiella pneumoniae MTCC 109 assessed as growth inhibition after 24 hr by broth microdilution method Klebsiella pneumoniae 1420000.0 nM
Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method Escherichia coli 2840000.0 nM
Antimicrobial activity against Burkholderia cepacia MTCC 438 assessed as growth inhibition after 24 hr by broth microdilution method Burkholderia cepacia 710000.0 nM
Antimicrobial activity against Micrococcus luteus MTCC 2470 assessed as growth inhibition after 24 hr by broth microdilution method Micrococcus luteus 2840000.0 nM
Antimicrobial activity against Bacillus subtilis MTCC 121 assessed as growth inhibition after 24 hr by broth microdilution method Bacillus subtilis 2840000.0 nM
Antimicrobial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus aureus 2840000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2299415
PubChem 5374493
SureChEMBL SCHEMBL2757691
ZINC ZINC01608655
CONTENTS