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CAS 82958-45-0 4-O-Galloylbergenin molecular structure lightbox
CAS RN: 82958-45-0

4-O-Galloylbergenin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250403 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS82958-45-0
  • Purity/Analytical Methods: >99.0%
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82958-45-0 / [3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 82958-45-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82958-45-0
Multi CAS
Yes
Molecular Formula
C21H20O13
Molecular Weight
480.400000
Exact Mass
480.090391
InChI
InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3
InChIKey
QKSHSFQTWCKTFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
13
H-bond donors
7
Molar refractivity
106.87
TPSA
212.67

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.16
XLogP3
0.2
Consensus LogP
-0.06
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-5.81

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
5.5

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