CAS RN: 53209-27-1
2′-O-GALLOYLHYPERIN
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS53209-27-1
- Purity/Analytical Methods: >99.0%
53209-27-1 / [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
53209-27-1
Multi CAS
Yes
Molecular Formula
C28H24O16
Molecular Weight
616.500000
Exact Mass
616.106435
InChI
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
InChIKey
PXGWEUQZDRUMRE-UNZYZCBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
143.61
TPSA
277.27
LogP / Solubility
WLOGP
0.44
MLOGP
0.44
XLogP3
1.5
Consensus LogP
0.79
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly 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)
-6.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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