CAS RN: 119943-45-2
7α-O-Methylmorroniside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS119943-45-2
- Purity/Analytical Methods: >99.0%
119943-45-2 / methyl (1S,3S,4aS,8S,8aS)-3-methoxy-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
7alpha-O-Methylmorroniside | CHEMBL2152454 | 7S-O-methylmorroniside
Basic Information
CAS
119943-45-2
Multi CAS
No
Molecular Formula
C18H28O11
Molecular Weight
420.400000
Exact Mass
420.163162
SMILES
C[C@H]1[C@@H]2[C@H](C[C@H](O1)OC)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/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11-,12+,13+,14-,15+,17-,18-/m0/s1
InChIKey
IZODPOCIKVLNIL-BJTCBHOJSA-N
Synonyms
7alpha-O-Methylmorroniside
CHEMBL2152454
7S-O-methylmorroniside
7??-O-Methylmorroniside
7(S)-O-methylmorroniside
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
4
Molar refractivity
92.77
TPSA
153.37
LogP / Solubility
WLOGP
-1.77
MLOGP
-1.53
XLogP3
-1.3
Consensus LogP
-1.53
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-6.54
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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