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CAS 85643-19-2 Curculigoside A molecular structure lightbox
CAS RN: 85643-19-2

Curculigoside A

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5 package records0 with current stock1 grade group
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Batchno.20260314 10mg Out of stock Inquiry
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  • Product code: ICTC3504
  • Purity/Analytical Methods: >98.0%(HPLC)
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85643-19-2 / [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

Standard CAS: 85643-19-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85643-19-2
Multi CAS
Yes
Molecular Formula
C22H26O11
Molecular Weight
466.400000
Exact Mass
466.147512
InChI
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
InChIKey
SJJRKHVKAXVFJQ-QKYBYQKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
5
Molar refractivity
111.17
TPSA
164.37

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.02
XLogP3
0.7
Consensus LogP
0.21
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-5.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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