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CAS 137887-25-3 6-O-Feruloylglucose molecular structure lightbox
CAS RN: 137887-25-3

6-O-Feruloylglucose

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2 package records1 with current stock2 grade groups
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Batchno.20260103 5mg In stock Shanghai Inquiry
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Batchno.20250727 5mg Out of stock Inquiry
  • Product code: starshine_CAS137887-25-3
  • Purity/Analytical Methods: >99.0%
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137887-25-3 / [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 137887-25-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137887-25-3
Multi CAS
No
Molecular Formula
C16H20O9
Molecular Weight
356.320000
Exact Mass
356.110732
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
InChI
InChI=1S/C16H20O9/c1-24-13-6-9(2-4-10(13)18)3-5-14(21)25-8-12(20)16(23)15(22)11(19)7-17/h2-7,11-12,15-16,18-20,22-23H,8H2,1H3/b5-3+/t11-,12+,15+,16+/m0/s1
InChIKey
SQBITMSCIPALTP-LFJMMHPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
5
Molar refractivity
84.74
TPSA
153.75

LogP / Solubility

WLOGP
-1.4
MLOGP
-1.21
XLogP3
-1.2
Consensus LogP
-1.27
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-5.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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