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CAS 171828-62-9 Cyanidin 3-(6”-malonylglucoside) molecular structure lightbox
CAS RN: 171828-62-9

Cyanidin 3-(6”-malonylglucoside)

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  • Product code: starshine_CAS171828-62-9
  • Purity/Analytical Methods: >99.0%
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171828-62-9 / 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Standard CAS: 171828-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171828-62-9
Multi CAS
No
Molecular Formula
C24H23O14+
Molecular Weight
535.400000
Exact Mass
535.108780
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
InChIKey
ROQLTZUOXIQBDO-JZWLZXDTSA-O

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
8
Molar refractivity
123.24
TPSA
234.97

LogP / Solubility

WLOGP
0.41
MLOGP
0.4
XLogP3
0.41
Consensus LogP
0.41
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-5.7

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

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