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CAS 51803-68-0 3,8-Di-O-Methylellagic acid 2-O-glucoside molecular structure lightbox
CAS RN: 51803-68-0

3,8-Di-O-Methylellagic acid 2-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS51803-68-0
  • Purity/Analytical Methods: >99.0%
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51803-68-0 / 6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Standard CAS: 51803-68-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51803-68-0
Multi CAS
Yes
Molecular Formula
C22H20O13
Molecular Weight
492.400000
Exact Mass
492.090391
InChI
InChI=1S/C22H20O13/c1-30-16-8(24)3-6-11-12-7(21(29)34-18(11)16)4-9(17(31-2)19(12)35-20(6)28)32-22-15(27)14(26)13(25)10(5-23)33-22/h3-4,10,13-15,22-27H,5H2,1-2H3/t10-,13-,14+,15-,22-/m1/s1
InChIKey
PNYQFRZBMVRYFC-CGWYSGAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
5
Molar refractivity
116.38
TPSA
198.49

LogP / Solubility

WLOGP
-0.61
MLOGP
-0.5
Consensus LogP
-0.37
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
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)
-6.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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