![CAS 126176-79-2 3-[4-β-D-Glucopyranosyloxy-5-methoxy-3-[2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]phenyl]-2-propen-1-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126176-79-2.gif)
CAS RN: 126176-79-2
3-[4-β-D-Glucopyranosyloxy-5-methoxy-3-[2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]phenyl]-2-propen-1-ol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250301 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS126176-79-2
- Purity/Analytical Methods: >99.0%
126176-79-2 / (2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
126176-79-2
Multi CAS
No
Molecular Formula
C26H34O11
Molecular Weight
522.500000
Exact Mass
522.210112
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO
InChI
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
InChIKey
UFFRBCKYXMEITK-RUBGFCLFSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
7
Molar refractivity
131.7
TPSA
178.53
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.04
XLogP3
0.4
Consensus LogP
0.09
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-5.97
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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