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CAS 21453-69-0 (+)-Syringaresinol molecular structure lightbox
CAS RN: 21453-69-0

(+)-Syringaresinol

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250126 10mg In stock Shanghai Inquiry
Batchno.20250627 1mg In stock Shanghai Inquiry
Batchno.20250209 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS21453-69-0
  • Purity/Analytical Methods: >99.0%
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21453-69-0 / 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

Standard CAS: 21453-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21453-69-0
Multi CAS
No
Molecular Formula
C22H26O8
Molecular Weight
418.400000
Exact Mass
418.162768
SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
InChI
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
InChIKey
KOWMJRJXZMEZLD-HCIHMXRSSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
106.79
TPSA
95.84

LogP / Solubility

WLOGP
3.21
MLOGP
2.85
XLogP3
2.2
Consensus LogP
2.75
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
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

Drug-likeness / Medicinal Chemistry

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

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