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CAS 166322-14-1 9-O-Feruloyl-5,5′-dimethoxylariciresil molecular structure lightbox
CAS RN: 166322-14-1

9-O-Feruloyl-5,5′-dimethoxylariciresil

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS166322-14-1
  • Purity/Analytical Methods: >99.0%
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166322-14-1 / [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 166322-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166322-14-1
Multi CAS
No
Molecular Formula
C32H36O11
Molecular Weight
596.600000
Exact Mass
596.225762
SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC
InChI
InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1
InChIKey
NTYDMYPTASSNQW-XMFFLOPHSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
3
Molar refractivity
156.45
TPSA
142.37

LogP / Solubility

WLOGP
4.65
MLOGP
4.14
XLogP3
4.6
Consensus LogP
4.46
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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