CAS RN: 25406-64-8
Morroniside
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS25406-64-8
- Purity/Analytical Methods: >99.0%
25406-64-8 / methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Basic Information
CAS
25406-64-8
Multi CAS
No
Molecular Formula
C17H26O11
Molecular Weight
406.400000
Exact Mass
406.147512
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
InChIKey
YTZSBJLNMIQROD-SFBCHFHNSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
5
Molar refractivity
87.98
TPSA
164.37
LogP / Solubility
WLOGP
-2.42
MLOGP
-2.11
XLogP3
-1.8
Consensus LogP
-2.11
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-6.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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