CAS RN: 2172431-63-7
3,4,5-Trihydroxyallylbenzene 3,4-di-O-glucoside
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250630 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2172431-63-7
- Purity/Analytical Methods: >99.0%
2172431-63-7 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-5-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
Basic Information
CAS
2172431-63-7
Multi CAS
No
Molecular Formula
C21H30O13
Molecular Weight
490.500000
Exact Mass
490.168641
SMILES
C=CCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C21H30O13/c1-2-3-8-4-9(24)19(34-21-18(30)16(28)14(26)12(7-23)33-21)10(5-8)31-20-17(29)15(27)13(25)11(6-22)32-20/h2,4-5,11-18,20-30H,1,3,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1
InChIKey
SKCFHQIJSVZZQW-CIFMYMHHSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
9
Molar refractivity
110.8
TPSA
218.99
LogP / Solubility
WLOGP
-3.52
MLOGP
-3.06
XLogP3
-1.7
Consensus LogP
-2.76
Log S (ESOL)
-0.26
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-8.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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