CAS RN: 40039-49-4
SYRINGETIN-3-GLUCOSIDE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS40039-49-4
- Purity/Analytical Methods: >99.0%
40039-49-4 / 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
40039-49-4
Multi CAS
Yes
Molecular Formula
C23H24O13
Molecular Weight
508.400000
Exact Mass
508.121691
InChI
InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
InChIKey
JMFWYRWPJVEZPV-AVGVHVDKSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
7
Molar refractivity
120.41
TPSA
208.74
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.16
XLogP3
0.7
Consensus LogP
0.1
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-5.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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- Product Code: starshine_CAS40039-93-8
- Purity/Analytical method: >99.0%
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