CAS RN: 88721-09-9
Adynerigenin β-neritrioside
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250902 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS88721-09-9
- Purity/Analytical Methods: >99.0%
88721-09-9 / 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
Basic Information
CAS
88721-09-9
Multi CAS
Yes
Molecular Formula
C42H64O17
Molecular Weight
840.900000
Exact Mass
840.414351
InChI
InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-/m1/s1
InChIKey
FHDXJOXIIORNFS-HRQGBTQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
7
Molar refractivity
199.72
TPSA
245.05
LogP / Solubility
WLOGP
-0.05
MLOGP
0.03
XLogP3
-0.6
Consensus LogP
-0.21
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.28
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)
-7.89
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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