CAS RN: 88142-63-6
(+)-Mediresinol Di-O-β-D-glucopyranoside
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS88142-63-6
- Purity/Analytical Methods: >99.0%
88142-63-6 / 2-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
88142-63-6
Multi CAS
Yes
Molecular Formula
C33H44O17
Molecular Weight
712.700000
Exact Mass
712.257850
InChI
InChI=1S/C33H44O17/c1-42-18-6-13(4-5-17(18)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,32+,33-/m0/s1
InChIKey
WENLQSBQPMFCOA-NHADZOKISA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
11
H-bond acceptors
17
H-bond donors
8
Molar refractivity
165.7
TPSA
244.91
LogP / Solubility
WLOGP
-1.85
MLOGP
-1.57
XLogP3
-1.4
Consensus LogP
-1.61
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
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)
-8.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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