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CAS 55466-04-1 Jujuboside A molecular structure lightbox
CAS RN: 55466-04-1

Jujuboside A

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 10mg In stock Shanghai Inquiry
Batchno.20250210 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS55466-04-1
  • Purity/Analytical Methods: >99.0%
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55466-04-1 / (2S,3R,4R,5R,6S)-2-[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 55466-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55466-04-1
Multi CAS
Yes
Molecular Formula
C58H94O26
Molecular Weight
1207.300000
Exact Mass
1206.603333
InChI
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1
InChIKey
KVKRFLVYJLIZFD-OQVAHBRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Fraction Csp3
0.97
Rotatable bonds
13
H-bond acceptors
26
H-bond donors
14
Molar refractivity
282.68
TPSA
393.98

LogP / Solubility

WLOGP
-2.72
MLOGP
-2.27
XLogP3
-1.6
Consensus LogP
-2.2
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble

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)
-12.01

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
10

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