CAS RN: 81495-71-8
1-Hydroxypinoresinol 1-O-glucoside
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS81495-71-8
- Purity/Analytical Methods: >99.0%
81495-71-8 / 2-[[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
81495-71-8
Multi CAS
Yes
Molecular Formula
C26H32O12
Molecular Weight
536.500000
Exact Mass
536.189376
InChI
InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(13-4-6-16(29)18(8-13)34-2)26(14,11-36-23)38-25-22(32)21(31)20(30)19(9-27)37-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3
InChIKey
DRAPQDCEBKBPQE-UHFFFAOYSA-N
Physical Properties
Melting Point
179 - 183 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
127.78
TPSA
176.76
LogP / Solubility
WLOGP
0.13
MLOGP
0.15
XLogP3
-0.4
Consensus LogP
-0.04
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
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)
-5.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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