5,7,3',4'-TETRAMETHYL-(+)-CATECHIN

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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 GKPNPQODFXMCGO-UHFFFAOYSA-N
Smiles COc1cc(OC)c2CC(O)C(Oc2c1)c3ccc(OC)c(OC)c3
InChI
InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22O6
Molecular Weight 346.37
AlogP 2.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 66.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Penicillium sp. at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Penicillium sp. None
Antifungal activity against Aspergillus niger at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Aspergillus niger None
Antifungal activity against Fusarium oxysporum at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Fusarium oxysporum None
Antifungal activity against Hypocrea rufa at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Hypocrea rufa None
Antifungal activity against Trichoderma reesei at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Trichoderma reesei None
Bactericidal activity against Pseudomonas fluorescens at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Pseudomonas fluorescens None
Bactericidal activity against Erwinia amylovora at 1.6 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Erwinia amylovora None
Bactericidal activity against Pectobacterium carotovorum at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Pectobacterium carotovorum None
Bactericidal activity against Xanthomonas euvesicatoria at 6.3 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Xanthomonas euvesicatoria None
Antibacterial activity against Pectobacterium carotovorum after 24 hr by spectrophotometry Pectobacterium carotovorum 6.3 ug.mL-1
Antibacterial activity against Erwinia amylovora after 24 hr by spectrophotometry Erwinia amylovora 12.5 ug.mL-1
Antibacterial activity against Xanthomonas campestris pv. vesicatoria after 24 hr by spectrophotometry Xanthomonas campestris 12.5 ug.mL-1
Antibacterial activity against Pseudomonas fluorescens after 24 hr by spectrophotometry Pseudomonas fluorescens 12.5 ug.mL-1
Herbicidal activity against Centaurea maculosa assessed as inhibition of root differentiation at 200 ug/ml after 7 days Centaurea maculosa None
Herbicidal activity against Ocimum basilicum assessed as shoot growth inhibition at 200 ug/ml after 7 days Ocimum basilicum None
Herbicidal activity against Solanum lycopersicum (tomato) assessed as shoot growth inhibition at 200 ug/ml after 7 days Solanum lycopersicum None
Herbicidal activity against Gaillardia aristata assessed as shoot growth inhibition at 200 ug/ml after 7 days Gaillardia aristata None
Herbicidal activity against Arabidopsis thaliana assessed as shoot growth inhibition at 200 ug/ml after 7 days Arabidopsis thaliana None
Herbicidal activity against Centaurea maculosa assessed as shoot growth inhibition at 200 ug/ml after 7 days Centaurea maculosa None

Cross References

Resources Reference
ChEMBL CHEMBL233062
PubChem 597579
SureChEMBL SCHEMBL1430853
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