CAS RN: 53931-25-2
Hederagenin 28-O-beta-D-glucopyranosyl ester
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS53931-25-2
- Purity/Analytical Methods: >99.0%
53931-25-2 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Basic Information
CAS
53931-25-2
Multi CAS
Yes
Molecular Formula
C36H58O9
Molecular Weight
634.800000
Exact Mass
634.408083
InChI
InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1
InChIKey
WJMMBVSOQPALFO-DLQTVUGOSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
6
Molar refractivity
166.32
TPSA
156.91
LogP / Solubility
WLOGP
3.46
MLOGP
3.1
XLogP3
5
Consensus LogP
3.85
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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
Yes
Log Kp (skin permeation)
-4.13
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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SULINDAC RELATED COMPOUND A (20 MG) (TRANS-SULINDAC)
- CAS RN: 53933-60-1
- Product Code: starshine_CAS53933-60-1
- Purity/Analytical method: >99.0%
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