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[ CAS No. 55033-90-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55033-90-4
Chemical Structure| 55033-90-4
Structure of 55033-90-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55033-90-4 ]

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Product Details of [ 55033-90-4 ]

CAS No. :55033-90-4 MDL No. :MFCD11042252
Formula : C28H32O16 Boiling Point : -
Linear Structure Formula :- InChI Key :QHLKSZBFIJJREC-SPSUIZEHSA-N
M.W : 624.54 Pubchem ID :11664505
Synonyms :
Calendoflavoside;Isorhamnetin 3-O-neohesperoside;Isorhamnetin-3-O-neohesperidine;Isorhamnetin-3-O-nehesperridin;Isorhamnetin 3-O-neohesperidoside
Chemical Name :Isorhamnetin-3-O-Neohespeidoside

Calculated chemistry of [ 55033-90-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 44
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.46
Num. rotatable bonds : 7
Num. H-bond acceptors : 16.0
Num. H-bond donors : 9.0
Molar Refractivity : 145.85
TPSA : 258.43 ?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) : -10.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : -1.38
Log Po/w (MLOGP) : -3.69
Log Po/w (SILICOS-IT) : -1.55
Consensus Log Po/w : -0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.342 mg/ml ; 0.000548 mol/l
Class : Soluble
Log S (Ali) : -4.55
Solubility : 0.0175 mg/ml ; 0.000028 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.97
Solubility : 66.6 mg/ml ; 0.107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.65

Safety of [ 55033-90-4 ]

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 [ 55033-90-4 ]

* 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.

  • Downstream synthetic route of [ 55033-90-4 ]

[ 55033-90-4 ] Synthesis Path-Downstream   1~2

  • 1
  • 4',7-di-O-benzyl-3'-O-methylquercetin-3-yl 2,3,4-tri-O-benzoyl-α-L-rhamnopyranosyl-(1->2)-4,6-di-O-acetyl-3-O-benzoyl-β-D-glucopyranoside [ No CAS ]
  • [ 55033-90-4 ]
  • 2
  • [ 55033-90-4 ]
  • [ 3615-41-6 ]
  • [ 50-99-7 ]
  • [ 480-19-3 ]
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