CAS RN: 791836-69-6
2-O-cinnamoyl-1-O-galloyl-β-D-glucose
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS791836-69-6
- Purity/Analytical Methods: >99.0%
791836-69-6 / [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
791836-69-6
Multi CAS
Yes
Molecular Formula
C22H22O11
Molecular Weight
462.400000
Exact Mass
462.116212
InChI
InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1
InChIKey
FISMJUPMCGKNNX-PCGJYRBUSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
109.97
TPSA
183.21
LogP / Solubility
WLOGP
0.02
MLOGP
0.05
XLogP3
1.2
Consensus LogP
0.42
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-5.52
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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