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CAS 54944-38-6 Chrysophanol-1-O-β-gentiobioside molecular structure lightbox
CAS RN: 54944-38-6

Chrysophanol-1-O-β-gentiobioside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260503 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54944-38-6
  • Purity/Analytical Methods: >99.0%
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54944-38-6 / 8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 54944-38-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54944-38-6
Multi CAS
Yes
Molecular Formula
C27H30O14
Molecular Weight
578.500000
Exact Mass
578.163556
InChI
InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
FKODDFZWQVWOAW-ONMHTNRHSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
8
Molar refractivity
133.18
TPSA
232.9

LogP / Solubility

WLOGP
-2.52
MLOGP
-2.17
XLogP3
-0.9
Consensus LogP
-1.86
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-8.04

Drug-likeness / Medicinal Chemistry

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

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