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CAS 117405-51-3 (E)-4-Hydroxy-3-methoxycinnamic acid 4-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 117405-51-3

(E)-4-Hydroxy-3-methoxycinnamic acid 4-O-β-D-glucopyranoside

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5 package records3 with current stock2 grade groups
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Batchno.20260112 100mg Out of stock Inquiry
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  • Product code: LINE888618
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117405-51-3 / (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid | (E)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoic acid | RefChem:1100242

Standard CAS: 117405-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117405-51-3
Multi CAS
Yes
Molecular Formula
C16H20O9
Molecular Weight
356.320000
Exact Mass
356.110732
SMILES
COC1=C(C=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/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1
InChIKey
IEMIRSXOYFWPFD-BJGSYIFTSA-N
Synonyms
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid (E)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoic acid RefChem:1100242 Trans-4-O-Beta-D-Glucopyranosylferulic Acid Lavandoside

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
84.06
TPSA
145.91

LogP / Solubility

WLOGP
-1.03
MLOGP
-0.89
XLogP3
-1.1
Consensus LogP
-1.01
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-5.62

Drug-likeness / Medicinal Chemistry

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

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