CAS RN: 171370-55-1
Delphinidin-3-O-arabinoside chloride
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS171370-55-1
- Purity/Analytical Methods: >99.0%
171370-55-1 / (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol chloride
Basic Information
CAS
171370-55-1
Multi CAS
No
Molecular Formula
C20H19ClO11
Molecular Weight
470.800000
Exact Mass
470.061589
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O.[Cl-]
InChI
InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1
InChIKey
BQQCUFJAUJKCKH-GOWHUIJJSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
8
Molar refractivity
102.77
TPSA
191.6
LogP / Solubility
WLOGP
-2.27
MLOGP
-1.96
XLogP3
-2.27
Consensus LogP
-2.17
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-7.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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