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CAS 6988-81-4 PETUNIDIN 3-GLUCOSIDE molecular structure lightbox
CAS RN: 6988-81-4

PETUNIDIN 3-GLUCOSIDE

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250225 1mg In stock Shanghai, Shandong Inquiry
Batchno.20260119 5mg In stock Shanghai Inquiry
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Batchno.20260224 1mg In stock Shanghai Inquiry
Batchno.20251127 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS6988-81-4
  • Purity/Analytical Methods: >99.0%
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6988-81-4 / (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 6988-81-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6988-81-4
Multi CAS
Yes
Molecular Formula
C22H23CLO12
Molecular Weight
514.900000
Exact Mass
514.087804
InChI
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1
InChIKey
HBKZHMZCXXQMOX-YATQZQGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
8
Molar refractivity
113.66
TPSA
200.83

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.25
XLogP3
-2.61
Consensus LogP
-2.49
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-7.71

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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