CAS RN: 69651-80-5
hesperetin 5-O-glucoside
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS69651-80-5
- Purity/Analytical Methods: >99.0%
69651-80-5 / (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
69651-80-5
Multi CAS
Yes
Molecular Formula
C22H24O11
Molecular Weight
464.400000
Exact Mass
464.131862
InChI
InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
InChIKey
QSLBWGKNSBMTJL-YMTXFHFDSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
109.48
TPSA
175.37
LogP / Solubility
WLOGP
-0.01
MLOGP
0.02
Consensus LogP
0.0000
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-5.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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69663-19-0
- CAS RN: 69663-19-0
- Product Code: starshine_CAS69663-19-0
- Purity/Analytical method: >99.0%
