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CAS 117405-48-8 4-O-beta-Glucopyranosyl-cis-couMaric acid molecular structure lightbox
CAS RN: 117405-48-8

4-O-beta-Glucopyranosyl-cis-couMaric acid

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  • Product code: starshine_CAS117405-48-8
  • Purity/Analytical Methods: >99.0%
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117405-48-8 / (Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

p-coumaric acid glucoside | DTXSID101030453 | RefChem:928442

Standard CAS: 117405-48-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117405-48-8
Multi CAS
Yes
Molecular Formula
C15H18O8
Molecular Weight
326.300000
Exact Mass
326.100168
SMILES
C1=CC(=CC=C1/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1
InChIKey
LJFYQZQUAULRDF-LSSWKVNRSA-N
Synonyms
p-coumaric acid glucoside DTXSID101030453 RefChem:928442 DTXCID301515540 Coumaric acid 4-O-glucoside

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
77.51
TPSA
136.68

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.9
XLogP3
0.1
Consensus LogP
-0.61
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-5.45

Drug-likeness / Medicinal Chemistry

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

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