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CAS 102841-42-9 mulberroside A molecular structure lightbox
CAS RN: 102841-42-9

mulberroside A

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Batchno.20260604 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS102841-42-9
  • Purity/Analytical Methods: >99.0%
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102841-42-9 / (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3-[(1E)-2-[4-(|_-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl |_-D-glucopyranoside

Standard CAS: 102841-42-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102841-42-9
Multi CAS
Yes
Molecular Formula
C26H32O14
Molecular Weight
568.500000
Exact Mass
568.179206
SMILES
C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKey
HPSWAEGGWLOOKT-VUNDNAJOSA-N
Synonyms
3-[(1E)-2-[4-(|_-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl |_-D-glucopyranoside

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
10
Molar refractivity
133.93
TPSA
239.22

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.05
XLogP3
-0.8
Consensus LogP
-1.74
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-7.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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