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[ CAS No. 153-18-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153-18-4
Chemical Structure| 153-18-4
Structure of 153-18-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 153-18-4 ]

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Product Details of [ 153-18-4 ]

CAS No. :153-18-4 MDL No. :MFCD00006830
Formula : C27H30O16 Boiling Point : -
Linear Structure Formula :OC5H5(CH3)(OH)3OCH2OC5H5(OH)3OC15H5O2(OH)4 InChI Key :IKGXIBQEEMLURG-NVPNHPEKSA-N
M.W : 610.52 Pubchem ID :5280805
Synonyms :
Quercetin 3-O-rutinoside;Rutoside;Yunxianggan;Venoruton;Sophorin;Paliuroside;Oxyritin;Eldrin;Birutan
Chemical Name :2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((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

Calculated chemistry of [ 153-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.44
Num. rotatable bonds : 6
Num. H-bond acceptors : 16.0
Num. H-bond donors : 10.0
Molar Refractivity : 141.38
TPSA : 269.43 ?2

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) : -10.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : -1.69
Log Po/w (MLOGP) : -3.89
Log Po/w (SILICOS-IT) : -2.11
Consensus Log Po/w : -1.51

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.308 mg/ml ; 0.000505 mol/l
Class : Soluble
Log S (Ali) : -4.87
Solubility : 0.0083 mg/ml ; 0.0000136 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.29
Solubility : 315.0 mg/ml ; 0.515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.52

Safety of [ 153-18-4 ]

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

Applications of [ 153-18-4 ]

Rutin (CAS: 153-18-4) can be used in the preparation of Isoquercitrin (CAS: 482-35-9). Isoquercetin serves as an antineoplastic agent, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist, an antipruritic drug, and a geroprotector.

Application In Synthesis of [ 153-18-4 ]

* 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 [ 153-18-4 ]

[ 153-18-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 501-94-0 ]
  • [ 153-18-4 ]
  • [ 10338-51-9 ]
Reference： [1] ChemSusChem, 2017, vol. 10, # 9, p. 2040 - 2045
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