![CAS 80458-55-5 β-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→3)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80458-55-5.gif)
CAS RN: 80458-55-5
β-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→3)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80458-55-5
- Purity/Analytical Methods: >99.0%
80458-55-5 / [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
80458-55-5
Multi CAS
Yes
Molecular Formula
C36H46O19
Molecular Weight
782.700000
Exact Mass
782.263329
InChI
InChI=1S/C36H46O19/c1-16-31(54-36-28(46)26(44)25(43)22(14-37)51-36)27(45)29(47)35(50-16)55-33-30(48)34(49-12-2-3-17-4-8-19(39)9-5-17)52-23(15-38)32(33)53-24(42)11-7-18-6-10-20(40)21(41)13-18/h2-11,13,16,22-23,25-41,43-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-/m0/s1
InChIKey
KKCGJZXNCXWIHC-DSLUARRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
13
H-bond acceptors
19
H-bond donors
11
Molar refractivity
183.39
TPSA
304.21
LogP / Solubility
WLOGP
-2.43
MLOGP
-2.07
XLogP3
-1.6
Consensus LogP
-2.03
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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