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CAS 113557-95-2 Magloside A molecular structure lightbox
CAS RN: 113557-95-2

Magloside A

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  • Product code: starshine_CAS113557-95-2
  • Purity/Analytical Methods: >99.0%
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113557-95-2 / [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | CHEBI:81268 | 2-(3,4-Dihydroxyphenethoxy)-5-hydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-4-yl 3-(3,4-dihydroxyphenyl)acrylate

Standard CAS: 113557-95-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113557-95-2
Multi CAS
Yes
Molecular Formula
C29H36O15
Molecular Weight
624.600000
Exact Mass
624.205420
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3
InChIKey
QLZWUGOYBODRLF-UHFFFAOYSA-N
Synonyms
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEBI:81268 2-(3,4-Dihydroxyphenethoxy)-5-hydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-4-yl 3-(3,4-dihydroxyphenyl)acrylate AKOS040760541 C17678

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
9
Molar refractivity
147.1
TPSA
245.29

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.84
Consensus LogP
-0.62
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-7.25

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
9.5

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