![CAS 116872-05-0 β-D-Allopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-, 3-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/116872-05-0.gif)
CAS RN: 116872-05-0
β-D-Allopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-, 3-[(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.20250624 | 5mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS116872-05-0
- Purity/Analytical Methods: >99.0%
116872-05-0 / [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Magnoloside B | [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | (2-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
116872-05-0
Multi CAS
Yes
Molecular Formula
C35H46O20
Molecular Weight
786.700000
Exact Mass
786.258244
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+
InChIKey
MGCIVWNKCIWQHX-QPJJXVBHSA-N
Synonyms
Magnoloside B
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
(2-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
RefChem:155300
SCHEMBL31621490
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
20
H-bond donors
12
Molar refractivity
179.73
TPSA
324.44
LogP / Solubility
WLOGP
-3.19
MLOGP
-2.74
XLogP3
-2.1
Consensus LogP
-2.68
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-9.79
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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