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CAS 109206-94-2 3,4,5-Trimethoxyphenyl-(6-O-galloyl)-O-beta-D-glucopyranoside molecular structure lightbox
CAS RN: 109206-94-2

3,4,5-Trimethoxyphenyl-(6-O-galloyl)-O-beta-D-glucopyranoside

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  • Product code: starshine_CAS109206-94-2
  • Purity/Analytical Methods: >99.0%
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109206-94-2 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3,4,5-Trimethoxyphenyl-(6'-O-galloyl)-O-|A-D-glucopyranoside | 3,4,5-trimethoxyphenyl-(6'-O-galloyl)-O-beta-D-glucopyranoside | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 109206-94-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109206-94-2
Multi CAS
Yes
Molecular Formula
C22H26O13
Molecular Weight
498.400000
Exact Mass
498.137341
SMILES
COC1=CC(=CC(=C1OC)OC)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/C22H26O13/c1-30-13-6-10(7-14(31-2)20(13)32-3)34-22-19(28)18(27)17(26)15(35-22)8-33-21(29)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-19,22-28H,8H2,1-3H3/t15-,17-,18+,19-,22-/m1/s1
InChIKey
KIFTYWBRCWVSAV-DRASZATQSA-N
Synonyms
3,4,5-Trimethoxyphenyl-(6'-O-galloyl)-O-|A-D-glucopyranoside 3,4,5-trimethoxyphenyl-(6'-O-galloyl)-O-beta-D-glucopyranoside [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 3,4,5-Trimethoxyphenyl-(6-O-galloyl)-O-beta-D-glucopyranoside CHEMBL477736

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
115.13
TPSA
193.83

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.08
XLogP3
0.3
Consensus LogP
0.03
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-5.85

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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