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CAS 257930-74-8 Secoisolariciresinol diglucoside molecular structure lightbox
CAS RN: 257930-74-8

Secoisolariciresinol diglucoside

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3 package records0 with current stock1 grade group
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Batchno.20260616 10mg Out of stock Inquiry
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  • Product code: starshine_CAS257930-74-8
  • Purity/Analytical Methods: >99.0%
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257930-74-8 / (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: 257930-74-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
257930-74-8
Multi CAS
Yes
Molecular Formula
C32H46O16
Molecular Weight
686.700000
Exact Mass
686.278585
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-/m1/s1
InChIKey
SBVBJPHMDABKJV-NNSPVXBOSA-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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