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CAS 81360-22-7 “Peonidin-3-O-Sophoroside-5-O-β-D-glucoside” molecular structure lightbox
CAS RN: 81360-22-7

“Peonidin-3-O-Sophoroside-5-O-β-D-glucoside”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS81360-22-7
  • Purity/Analytical Methods: >99.0%
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81360-22-7 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 81360-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81360-22-7
Multi CAS
No
Molecular Formula
C34H43O21
Molecular Weight
787.700000
Exact Mass
787.229683
InChI
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1
InChIKey
JRZVFIAPPQXNCE-HRTNZEMOSA-O

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
11
H-bond acceptors
20
H-bond donors
13
Molar refractivity
177.36
TPSA
338.9

LogP / Solubility

WLOGP
-4.02
MLOGP
-3.47
XLogP3
-4.02
Consensus LogP
-3.84
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-10.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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