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CAS 173046-19-0 Sibirioside A molecular structure lightbox
CAS RN: 173046-19-0

Sibirioside A

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Batchno.20250405 10mg Out of stock Inquiry
  • Product code: starshine_CAS173046-19-0
  • Purity/Analytical Methods: >99.0%
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173046-19-0 / [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Standard CAS: 173046-19-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173046-19-0
Multi CAS
No
Molecular Formula
C21H28O12
Molecular Weight
472.400000
Exact Mass
472.158076
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
InChI
InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
InChIKey
ASHAUBLELZYXKD-ZJKHXSAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
107.99
TPSA
195.6

LogP / Solubility

WLOGP
-3.13
MLOGP
-2.72
XLogP3
-1.6
Consensus LogP
-2.48
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-7.83

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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