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CAS 13405-60-2 1-Galloyl-glucose molecular structure lightbox
CAS RN: 13405-60-2

1-Galloyl-glucose

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8 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251020 100mg In stock Shanghai Inquiry
Batchno.20260218 10mg In stock Shanghai Inquiry
Batchno.20250713 25mg In stock Shanghai Inquiry
Batchno.20250112 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 100mg In stock Inquiry
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Batchno.20250829 5mg In stock Inquiry
  • Product code: starshine_CAS13405-60-2
  • Purity/Analytical Methods: >99.0%
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13405-60-2 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 13405-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13405-60-2
Multi CAS
No
Molecular Formula
C13H16O10
Molecular Weight
332.260000
Exact Mass
332.074347
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
InChIKey
GDVRUDXLQBVIKP-HQHREHCSSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
70.62
TPSA
177.14

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.96
XLogP3
-1.4
Consensus LogP
-1.87
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very soluble

ADME

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)
-6.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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