CAS RN: 116498-58-9
5,5′-Dimethoxylariciresil
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250518 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS116498-58-9
- Purity/Analytical Methods: >99.0%
116498-58-9 / 4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
SCHEMBL19413829 | (2S,3R,4R)-Tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanmethanol; (+)-5,5'-Dimethoxylariciresinol | REA49858
Basic Information
CAS
116498-58-9
Multi CAS
Yes
Molecular Formula
C22H28O8
Molecular Weight
420.500000
Exact Mass
420.178418
SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC
InChI
InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
InChIKey
HBBWYJVDBFYNOP-AYSMAOOMSA-N
Synonyms
SCHEMBL19413829
(2S,3R,4R)-Tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanmethanol; (+)-5,5'-Dimethoxylariciresinol
REA49858
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
108.88
TPSA
106.84
LogP / Solubility
WLOGP
2.67
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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