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CAS 55136-76-0 Kaempferol 3-sophoroside-7-glucoside molecular structure lightbox
CAS RN: 55136-76-0

Kaempferol 3-sophoroside-7-glucoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS55136-76-0
  • Purity/Analytical Methods: >99.0%
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55136-76-0 / 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 55136-76-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
55136-76-0
Multi CAS
Yes
Molecular Formula
C33H40O21
Molecular Weight
772.700000
Exact Mass
772.206208
InChI
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1
InChIKey
MBFNAZBJKVFNKZ-JGPRCQAHSA-N

Physical Properties

Melting Point
220 - 222 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
13
Molar refractivity
172.67
TPSA
348.58

LogP / Solubility

WLOGP
-4.95
MLOGP
-4.28
XLogP3
-2.7
Consensus LogP
-3.98
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-10.95

Drug-likeness / Medicinal Chemistry

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

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