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CAS 154461-65-1 Sinapaldehyde glucoside molecular structure lightbox
CAS RN: 154461-65-1

Sinapaldehyde glucoside

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2 package records0 with current stock1 grade group
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Batchno.20250919 1mg Out of stock Inquiry
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  • Product code: starshine_CAS154461-65-1
  • Purity/Analytical Methods: >99.0%
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154461-65-1 / (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal

Standard CAS: 154461-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154461-65-1
Multi CAS
No
Molecular Formula
C17H22O9
Molecular Weight
370.400000
Exact Mass
370.126382
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O
InChI
InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1
InChIKey
OYTCTPHTVUEGCL-GCPOEHJPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
4
Molar refractivity
89.04
TPSA
134.91

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.78
XLogP3
-1.2
Consensus LogP
-0.96
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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