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CAS 113349-27-2 3-Methoxy-4-hydroxycinnamyl β-D-glucopyranoside molecular structure lightbox
CAS RN: 113349-27-2

3-Methoxy-4-hydroxycinnamyl β-D-glucopyranoside

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  • Product code: starshine_CAS113349-27-2
  • Purity/Analytical Methods: >99.0%
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113349-27-2 / (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(E)-Isoconiferin | Citrusin D | 3-Methoxy-4-hydroxycinnamyl beta-D-glucopyranoside

Standard CAS: 113349-27-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113349-27-2
Multi CAS
Yes
Molecular Formula
C16H22O8
Molecular Weight
342.340000
Exact Mass
342.131468
SMILES
COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
InChIKey
JOIDTHZGWZZGMU-FAOXUISGSA-N
Synonyms
(E)-Isoconiferin Citrusin D 3-Methoxy-4-hydroxycinnamyl beta-D-glucopyranoside (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol Citruin D

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
83.41
TPSA
128.84

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.66
XLogP3
-0.3
Consensus LogP
-0.58
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-5.35

Drug-likeness / Medicinal Chemistry

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

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