CAS RN: 202657-55-4
Licorice glycoside C2
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS202657-55-4
- Purity/Analytical Methods: >99.0%
202657-55-4 / [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
202657-55-4
Multi CAS
No
Molecular Formula
C36H38O16
Molecular Weight
726.700000
Exact Mass
726.215985
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC=C(C=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)CO)O)O)O)O
InChI
InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28+,30+,31-,32+,33-,34+,35-,36+/m0/s1
InChIKey
GSIREHLZHMQJNR-GUEBRSMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
11
H-bond acceptors
16
H-bond donors
7
Molar refractivity
175.48
TPSA
240.36
LogP / Solubility
WLOGP
0.72
MLOGP
0.7
XLogP3
0.9
Consensus LogP
0.77
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.3
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)
-6.64
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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