![CAS 107172-40-7 α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/107172-40-7.gif)
CAS RN: 107172-40-7
α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS107172-40-7
- Purity/Analytical Methods: >99.0%
107172-40-7 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
107172-40-7
Multi CAS
Yes
Molecular Formula
C32H38O17
Molecular Weight
694.600000
Exact Mass
694.210900
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O)O
InChI
InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1
InChIKey
CZRAPNGXDBHAHC-SOUWYMHNSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
8
Molar refractivity
163.77
TPSA
260.59
LogP / Solubility
WLOGP
-1.44
MLOGP
-1.21
XLogP3
-0.4
Consensus LogP
-1.02
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-7.98
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
9
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