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CAS 74545-79-2 Aloeresin A molecular structure lightbox
CAS RN: 74545-79-2

Aloeresin A

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Batchno.20250509 500μg In stock Inquiry
  • Product code: starshine_CAS74545-79-2
  • Purity/Analytical Methods: >99.0%
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74545-79-2 / [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 74545-79-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74545-79-2
Multi CAS
Yes
Molecular Formula
C28H28O11
Molecular Weight
540.500000
Exact Mass
540.163162
InChI
InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1
InChIKey
QACRJXSXSVUOFZ-HINKZNOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
5
Molar refractivity
137
TPSA
183.96

LogP / Solubility

WLOGP
1.42
MLOGP
1.29
XLogP3
1
Consensus LogP
1.24
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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