CAS RN: 105256-12-0
5′-Methoxylariciresinol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS105256-12-0
- Purity/Analytical Methods: >99.0%
105256-12-0 / 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
5'-Methoxylariciresinol | (+)-5'-methoxylariciresinol | 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
Basic Information
CAS
105256-12-0
Multi CAS
Yes
Molecular Formula
C21H26O7
Molecular Weight
390.400000
Exact Mass
390.167853
SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO
InChI
InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
InChIKey
CRMXIJILTLLGMR-VFCRVFHLSA-N
Synonyms
5'-Methoxylariciresinol
(+)-5'-methoxylariciresinol
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
5/'-Methoxylariciresinol
3-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
102.33
TPSA
97.61
LogP / Solubility
WLOGP
2.66
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21
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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