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CAS 53171-28-1 Quercetin 3-O-(6”-galloyl)-β-D-galactopyranoside molecular structure lightbox
CAS RN: 53171-28-1

Quercetin 3-O-(6”-galloyl)-β-D-galactopyranoside

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250225 1mg Out of stock Inquiry
Batchno.20250709 5mg Out of stock Inquiry
  • Product code: starshine_CAS53171-28-1
  • Purity/Analytical Methods: >99.0%
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53171-28-1 / [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 53171-28-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53171-28-1
Multi CAS
Yes
Molecular Formula
C28H24O16
Molecular Weight
616.500000
Exact Mass
616.106435
InChI
InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21+,23+,24-,28+/m1/s1
InChIKey
FMQQLXJREAGPHS-OJWSHTDTSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
143.61
TPSA
277.27

LogP / Solubility

WLOGP
0.44
MLOGP
0.44
XLogP3
1
Consensus LogP
0.63
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

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)
-6.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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