[email protected]
CAS 113443-70-2 RHEIN-8-GLUCOSIDE molecular structure lightbox
CAS RN: 113443-70-2

RHEIN-8-GLUCOSIDE

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250427 25mg Out of stock Inquiry
Batchno.20260317 5mg Out of stock Inquiry
  • Product code: starshine_CAS113443-70-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

113443-70-2 / calcium 3-carboxy-9,10-dioxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,8-diolate

Glucorhein | Glucorein | 8-Glucosylrhein

Standard CAS: 113443-70-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113443-70-2
Multi CAS
Yes
Molecular Formula
C21H16CaO11
Molecular Weight
484.400000
Exact Mass
484.031852
SMILES
C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2]
InChI
InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1
InChIKey
XXVBCAMVOFYHJP-WJGQHNSASA-L
Synonyms
Glucorhein Glucorein 8-Glucosylrhein Rhein-8-glucoside calcium salt 5-beta-D-Glucopyranosyloxy-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthroic acid calcium salt

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
104.07
TPSA
207.71

LogP / Solubility

WLOGP
-2.56
MLOGP
-2.22
XLogP3
-2.56
Consensus LogP
-2.45
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-7.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us