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CAS 111613-04-8 Cyanidin-3-O-arabinoside chloride molecular structure lightbox
CAS RN: 111613-04-8

Cyanidin-3-O-arabinoside chloride

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3 package records1 with current stock1 grade group
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  • Product code: starshine_CAS111613-04-8
  • Purity/Analytical Methods: >99.0%
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111613-04-8 / (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride

Cyanidin 3-Xyloside | 1-Benzopyrylium,3-(arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-,chloride | SCHEMBL30637550

Standard CAS: 111613-04-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111613-04-8
Multi CAS
Yes
Molecular Formula
C20H19ClO10
Molecular Weight
454.800000
Exact Mass
454.066675
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.[Cl-]
InChI
InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17-,18+,20-;/m0./s1
InChIKey
ORTBMTXABUAMJS-HAHUOHMJSA-N
Synonyms
Cyanidin 3-Xyloside 1-Benzopyrylium,3-(arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-,chloride SCHEMBL30637550 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((3S,4R,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride HY-N4143

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
7
Molar refractivity
101.1
TPSA
171.37

LogP / Solubility

WLOGP
-1.97
MLOGP
-1.71
XLogP3
-1.97
Consensus LogP
-1.88
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-6.9

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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