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CAS 426821-85-4 4-Hydroxy-3-methoxyphenyl O-beta-D-(6′-O-syringate)glucopyraside molecular structure lightbox
CAS RN: 426821-85-4

4-Hydroxy-3-methoxyphenyl O-beta-D-(6′-O-syringate)glucopyraside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260304 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS426821-85-4
  • Purity/Analytical Methods: >99.0%
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426821-85-4 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Standard CAS: 426821-85-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
426821-85-4
Multi CAS
Yes
Molecular Formula
C22H26O12
Molecular Weight
482.400000
Exact Mass
482.142426
InChI
InChI=1S/C22H26O12/c1-29-13-8-11(4-5-12(13)23)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22-/m1/s1
InChIKey
IXDFDPOPSXBXHH-QKYBYQKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
5
Molar refractivity
113.46
TPSA
173.6

LogP / Solubility

WLOGP
0.17
MLOGP
0.18
XLogP3
0.6
Consensus LogP
0.32
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-5.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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