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[ CAS No. 477-90-7 ] {[proInfo.proName]}

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Chemical Structure| 477-90-7
Chemical Structure| 477-90-7
Structure of 477-90-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 477-90-7 ]

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Product Details of [ 477-90-7 ]

CAS No. :477-90-7 MDL No. :MFCD00133120
Formula : C14H16O9 Boiling Point : -
Linear Structure Formula :- InChI Key :YWJXCIXBAKGUKZ-HJJNZUOJSA-N
M.W : 328.27 Pubchem ID :66065
Synonyms :
Cuscutin;Bergenin;NSC 661749;(–)-Bergenin
Chemical Name :(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

Calculated chemistry of [ 477-90-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 9.0
Num. H-bond donors : 5.0
Molar Refractivity : 72.8
TPSA : 145.91 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -0.97
Log Po/w (WLOGP) : -1.53
Log Po/w (MLOGP) : -1.67
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : -0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.33
Solubility : 15.5 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 8.08 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.09
Solubility : 407.0 mg/ml ; 1.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.39

Safety of [ 477-90-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 477-90-7 ]

* 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 [ 477-90-7 ]

[ 477-90-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 477-90-7 ]
  • [ 7493-95-0 ]
  • bergenin-11-O-α-D-galactopyranoside [ No CAS ]
  • 2
  • [ 50-00-0 ]
  • [ 477-90-7 ]
  • [ 498-63-5 ]
  • 2,3,4,4a-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-7-(((S)-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-9-methoxypyrano[3,2-c]isochromen-6(10bH)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; water; at 40℃; for 8h; Example 8: Synthesis of 2,3,4,4a-tetrahydro-3,4,8,10-tetrahydroxy-2- (hydroxymethyl)-7-((2-(hydroxymethyl)pyrrolidin-l-yl)methyl)-9- methoxypyrano[3,2-c]isochromen-6(10bH)-one (Compound 8). To the solution of bergenin (32 mg, 1 mmol) in water: ethanol (1 : 1 ; 2 mL), 37percent formaldehyde solution (0.5 mL) and one equivalent of <strong>[498-63-5]prolinol</strong> (1 mmol) was added. The solution was stirred at 40 °C for 8 h, and the mixture was diluted with water and passed through HP20 resin bed to remove DMSO and then it was purified over sephadex LH-20 in methanol to get pure compound 8. White powder; m.p. 194-196 °C; 1 H-NMR (DMSO-d6, 500 MHz): delta 4.50 (d, J = 10 Hz, 1H, H-lOb), 3.78 (brs, 1 H, H-l la), 3.71 (m, 2H, H-4, H-l lb), 3.59 (m, 2H, H-6'), 3.54 (brs, 4H, OCH3, H-4a), 3.16 (m, 2H, H-2, H-3), 2.71 (S, 2H, H- 12), 2.50 (brs, 3H, H-5\ H-2'), 2.10 (m, 1H, H-3 'b), 2.04 (m, 1H, H-3'a), 1.90 (m, 1H, H-4'b), 1.71 (m, 1H, H-4'a); ESI-MS: mlz 442 [M+l]+.
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