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[ CAS No. 99-10-5 ] {[proInfo.proName]}

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Chemical Structure| 99-10-5
Chemical Structure| 99-10-5
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Product Citations

Product Citations

Commey, Leslie ; Mechref, Yehia ; Burow, Mark , et al. DOI: PubMed ID:

Abstract: The peanut seed coat acts as a physical and biochemical barrier against Aspergillus flavus infection; however, the nature of the inhibitory chemicals in the peanut seed coat in general is not known. This study identified and characterized peanut seed coat metabolites that inhibit A. flavus growth and aflatoxin contamination. Selected peanut accessions grown under well-watered and water-deficit conditions were assayed for A. flavus resistance, and seed coats were metabolically profiled using liquid chromatography mass spectrometry. Kyoto Encyclopedia of Genes and Genome phenylpropanoid pathway reference analysis resulted in the identification of several seed coat metabolic compounds, and ten selected metabolites were tested for inhibition of A.flavus growth and aflatoxin contamination. Radial growth bioassay demonstrated that inhibited A. flavus growth (98.7%) and reduced the aflatoxin contamination estimate from 994 to 1 μg/kg. Scanning electron micrographs showed distorted hyphae and conidiophores in cultures of 2,5-dihydroxybenzaldehyde-treated A. flavus, indicating its potential use for field application as well as seed coat metabolic engineering.

Keywords: aflatoxin, A. flavus ; metabolomics ; seed coat ; liquid chromatography mass spectrometry (LC-MS) ; radial growth bioassay ; secondary metabolites

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Product Details of [ 99-10-5 ]

CAS No. :99-10-5 MDL No. :MFCD00002512
Formula : C7H6O4 Boiling Point : -
Linear Structure Formula :HO2CC6H3(OH)2 InChI Key :UYEMGAFJOZZIFP-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :7424
Synonyms :
3,5-DHBA

Calculated chemistry of [ 99-10-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.45
TPSA : 77.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.03
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.26 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.29 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.6
Solubility : 38.3 mg/ml ; 0.248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 99-10-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99-10-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 99-10-5 ]
  • Downstream synthetic route of [ 99-10-5 ]

[ 99-10-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 99-10-5 ]
  • [ 1044870-39-4 ]
Reference: [1] Patent: CN108484510, 2018, A,
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