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CAS 106647-14-7 (3R-trans)-3-[[4-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone molecular structure lightbox
CAS RN: 106647-14-7

(3R-trans)-3-[[4-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS106647-14-7
  • Purity/Analytical Methods: >99.0%
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106647-14-7 / (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Matairesinol 4'-O-beta-gentiobioside | Matairesinol 4 inverted exclamation marka-O-|A-D-glucopyranoside | orb1684424

Standard CAS: 106647-14-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106647-14-7
Multi CAS
Yes
Molecular Formula
C32H42O16
Molecular Weight
682.700000
Exact Mass
682.247285
SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O
InChI
InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)34)7-16-12-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(48-32)13-45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24+,25+,26-,27-,28+,29+,31+,32+/m0/s1
InChIKey
SSZQYOJANKKXOX-QFYIXHTHSA-N
Synonyms
Matairesinol 4'-O-beta-gentiobioside Matairesinol 4 inverted exclamation marka-O-|A-D-glucopyranoside orb1684424 HY-N2213 Matairesinol 4'-O-ss-gentiobioside

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
8
Molar refractivity
160.03
TPSA
243.52

LogP / Solubility

WLOGP
-2.01
MLOGP
-1.71
XLogP3
-0.7
Consensus LogP
-1.47
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-8.31

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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