CAS RN: 28500-00-7
DELPHINIDIN-3-GALACTOSIDE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS28500-00-7
- Purity/Analytical Methods: >99.0%
28500-00-7 / (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
28500-00-7
Multi CAS
Yes
Molecular Formula
C21H21ClO12
Molecular Weight
500.800000
Exact Mass
500.072154
InChI
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17+,18+,19-,21-;/m1./s1
InChIKey
ZJWIIMLSNZOCBP-KGDMUXNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
9
Molar refractivity
108.78
TPSA
211.83
LogP / Solubility
WLOGP
-2.91
MLOGP
-2.52
XLogP3
-2.91
Consensus LogP
-2.78
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-7.84
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
5.5
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