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Narirutin
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[ CAS No. 14259-46-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14259-46-2
Chemical Structure| 14259-46-2
Structure of 14259-46-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14259-46-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 14259-46-2 ]

SDS Specification
Alternatived Products of [ 14259-46-2 ]

Product Details of [ 14259-46-2 ]

CAS No. :14259-46-2 MDL No. :MFCD00017316
Formula : C27H32O14 Boiling Point : -
Linear Structure Formula :- InChI Key :HXTFHSYLYXVTHC-AJHDJQPGSA-N
M.W : 580.53 Pubchem ID :442431
Synonyms :
Naringenin-7-O-rutinoside;Isonaringin;Narirutin, Isonaringenin, Isonaringin, Naringenin 7-beta-rutinoside, Naringenin 7-O-rutinoside, (2S)-Narirutin;(2S)-Narirutin
Chemical Name :(S)-5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one

Calculated chemistry of [ 14259-46-2 ]

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.52
Num. rotatable bonds : 6
Num. H-bond acceptors : 14.0
Num. H-bond donors : 8.0
Molar Refractivity : 134.91
TPSA : 225.06 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : -0.99
Log Po/w (WLOGP) : -1.49
Log Po/w (MLOGP) : -2.77
Log Po/w (SILICOS-IT) : -1.64
Consensus Log Po/w : -1.06

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.64
Solubility : 1.34 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.326 mg/ml ; 0.000562 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.49
Solubility : 187.0 mg/ml ; 0.321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.15

Safety of [ 14259-46-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14259-46-2 ]

* 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.

  • Downstream synthetic route of [ 14259-46-2 ]

[ 14259-46-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14259-46-2 ]
  • [ 6014-42-2 ]
  • [ 529-55-5 ]
YieldReaction ConditionsOperation in experiment
With lithium hydroxide monohydrate; Penicillium tardum α-L-rhamnosidase In aq. phosphate buffer at 40℃; for 1h; Enzymatic reaction;
Reference： [1]Borzova, Nataliya; Gudzenko, Olena; Varbanets, Lyudmila [Applied Biochemistry and Biotechnology, 2022, vol. 194, # 10, p. 4915 - 4929]

Tags: 14259-46-2 synthesis path| 14259-46-2 SDS| 14259-46-2 COA| 14259-46-2 purity| 14259-46-2 application| 14259-46-2 NMR| 14259-46-2 COA| 14259-46-2 structure

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5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

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5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

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Ethers

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5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

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