[email protected]
CAS 18470-06-9 Malvidin 3-O-glucoside molecular structure lightbox
CAS RN: 18470-06-9

Malvidin 3-O-glucoside

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250821 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18470-06-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

18470-06-9 / (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 18470-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18470-06-9
Multi CAS
No
Molecular Formula
C23H25O12+
Molecular Weight
493.400000
Exact Mass
493.134601
SMILES
COC1=CC(=CC(=C1O)OC)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/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
InChIKey
PXUQTDZNOHRWLI-OXUVVOBNSA-O

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
118.55
TPSA
189.83

LogP / Solubility

WLOGP
0.69
MLOGP
0.65
XLogP3
0.69
Consensus LogP
0.68
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-5.24

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
5.5

Customers Also Viewed

Get In Touch

Contact Us