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CAS 94356-23-7 Rhaponticin 6”-O-gallate molecular structure lightbox
CAS RN: 94356-23-7

Rhaponticin 6”-O-gallate

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3 package records0 with current stock2 grade groups
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Batchno.20250704 5mg Out of stock 30 business days Inquiry
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Batchno.20250330 5mg Out of stock Inquiry
  • Product code: starshine_CAS94356-23-7
  • Purity/Analytical Methods: >99.0%
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94356-23-7 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 94356-23-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94356-23-7
Multi CAS
Yes
Molecular Formula
C28H28O13
Molecular Weight
572.500000
Exact Mass
572.152991
InChI
InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1
InChIKey
HEOKFDGOFROELJ-XJVIDBJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
8
Molar refractivity
140.72
TPSA
215.83

LogP / Solubility

WLOGP
1.44
MLOGP
1.31
XLogP3
1.9
Consensus LogP
1.55
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly 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)
-5.19

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
7

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