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CAS 197250-28-5 DELPHINIDIN-3-O-GALACTOSIDE molecular structure lightbox
CAS RN: 197250-28-5

DELPHINIDIN-3-O-GALACTOSIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 5mg In stock Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS197250-28-5
  • Purity/Analytical Methods: >99.0%
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197250-28-5 / (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

Standard CAS: 197250-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197250-28-5
Multi CAS
No
Molecular Formula
C21H21O12+
Molecular Weight
465.400000
Exact Mass
465.103301
SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O12/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)/p+1/t15-,17+,18+,19-,21-/m1/s1
InChIKey
XENHPQQLDPAYIJ-YXRUOGEQSA-O

Computed Properties

Structural Parameters

Heavy atom count
33
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
0.09
MLOGP
0.11
XLogP3
0.09
Consensus LogP
0.1
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-5.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
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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