CAS RN: 7518-22-1
Araloside A, Analytical reference
Product Availability
Choose a grade to view its available package options.
9 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 5mg / 20mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINA889782
7518-22-1 / (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Basic Information
CAS
7518-22-1
Multi CAS
Yes
Molecular Formula
C47H74O18
Molecular Weight
927.100000
Exact Mass
926.487516
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChIKey
KQSFNXMDCOFFGW-GNDIVNLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
10
Molar refractivity
224.71
TPSA
291.82
LogP / Solubility
WLOGP
0.87
MLOGP
0.85
XLogP3
2.8
Consensus LogP
1.51
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-7.76
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
