[email protected]
CAS 53925-33-0 2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1-benzopyrylium chloride molecular structure lightbox
CAS RN: 53925-33-0

2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1-benzopyrylium chloride

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53925-33-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

53925-33-0 / (2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 53925-33-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53925-33-0
Multi CAS
Yes
Molecular Formula
C32H39CLO20
Molecular Weight
779.100000
Exact Mass
778.172321
InChI
InChI=1S/C32H38O20.ClH/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30;/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37);1H/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-;/m1./s1
InChIKey
UFUFUUOWFABDAK-JTEBGWLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
19
H-bond donors
13
Molar refractivity
166.47
TPSA
329.67

LogP / Solubility

WLOGP
-6.68
MLOGP
-5.81
XLogP3
-6.68
Consensus LogP
-6.39
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very 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)
-12.21

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us