CAS RN: 165070-68-8
pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS165070-68-8
- Purity/Analytical Methods: >99.0%
165070-68-8 / 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Basic Information
CAS
165070-68-8
Multi CAS
No
Molecular Formula
C24H23O13+
Molecular Weight
519.400000
Exact Mass
519.113866
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
InChIKey
XLZUBCUKXQFBKB-JZWLZXDTSA-O
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
7
Molar refractivity
121.57
TPSA
214.74
LogP / Solubility
WLOGP
0.7
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-5.39
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
7
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