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CAS 1206734-95-3 2”-Acetylastragalin molecular structure lightbox
CAS RN: 1206734-95-3

2”-Acetylastragalin

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Batchno.20260517 1mg Out of stock Inquiry
  • Product code: starshine_CAS1206734-95-3
  • Purity/Analytical Methods: >99.0%
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1206734-95-3 / [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

MEGxp0_000417 | ACon1_000729 | GYB73495

Standard CAS: 1206734-95-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1206734-95-3
Multi CAS
Yes
Molecular Formula
C23H22O12
Molecular Weight
490.400000
Exact Mass
490.111126
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)O)O
InChI
InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1
InChIKey
MWEQHAGXLGTSKL-OPCQMSRDSA-N
Synonyms
MEGxp0_000417 ACon1_000729 GYB73495

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
6
Molar refractivity
116.86
TPSA
196.35

LogP / Solubility

WLOGP
0.33
MLOGP
0.32
XLogP3
1.3
Consensus LogP
0.65
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-5.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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