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CAS 163397-38-4 3-O-(6′-O-Galloyl)-β-D-glucopyranosylmaltol molecular structure lightbox
CAS RN: 163397-38-4

3-O-(6′-O-Galloyl)-β-D-glucopyranosylmaltol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS163397-38-4
  • Purity/Analytical Methods: >99.0%
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163397-38-4 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 163397-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163397-38-4
Multi CAS
No
Molecular Formula
C19H20O12
Molecular Weight
440.400000
Exact Mass
440.095476
SMILES
CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
InChI
InChI=1S/C19H20O12/c1-7-17(9(20)2-3-28-7)31-19-16(26)15(25)14(24)12(30-19)6-29-18(27)8-4-10(21)13(23)11(22)5-8/h2-5,12,14-16,19,21-26H,6H2,1H3/t12-,14-,15+,16-,19+/m1/s1
InChIKey
KJEHWCNZDXNILH-YLUTUWDDSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
6
Molar refractivity
98.74
TPSA
196.35

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.76
XLogP3
-0.8
Consensus LogP
-0.82
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-6.04

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
5

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