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CAS 71991-88-3 Petunidin 3-O-glucoside molecular structure lightbox
CAS RN: 71991-88-3

Petunidin 3-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 2mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS71991-88-3
  • Purity/Analytical Methods: >99.0%
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71991-88-3 / (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

Standard CAS: 71991-88-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71991-88-3
Multi CAS
Yes
Molecular Formula
C22H23O12
Molecular Weight
479.400000
Exact Mass
479.118951
InChI
InChI=1S/C22H22O12/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)/p+1/t16-,18-,19+,20-,22-/m1/s1
InChIKey
CCQDWIRWKWIUKK-QKYBYQKWSA-O

Computed Properties

Structural Parameters

Heavy atom count
34
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
0.39
MLOGP
0.38
XLogP3
0.39
Consensus LogP
0.39
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-5.37

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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