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CAS 158932-33-3 Secoisolariciresinol Diglucoside molecular structure lightbox
CAS RN: 158932-33-3

Secoisolariciresinol Diglucoside

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7 package records6 with current stock3 grade groups
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Batchno.20260509 100mg In stock Inquiry
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Batchno.20250513 100mg In stock Shanghai Inquiry
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Batchno.20251002 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTE1451
  • Purity/Analytical Methods: >98.0%(HPLC)
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158932-33-3 / (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 158932-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158932-33-3
Multi CAS
No
Molecular Formula
C32H46O16
Molecular Weight
686.700000
Exact Mass
686.278585
SMILES
COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
InChIKey
SBVBJPHMDABKJV-PGCJWIIOSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
16
H-bond donors
10
Molar refractivity
163.14
TPSA
257.68

LogP / Solubility

WLOGP
-2.23
MLOGP
-1.91
XLogP3
-0.7
Consensus LogP
-1.61
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-8.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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