CAS RN: 117047-07-1
3”-METHOXYPUERARIN
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS117047-07-1
- Purity/Analytical Methods: >99.0%
117047-07-1 / 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
3'-Methoxypuerarin | 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one | 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one
Basic Information
CAS
117047-07-1
Multi CAS
Yes
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
InChIKey
HQQUZVFMUSCUJS-PGPONNFDSA-N
Synonyms
3'-Methoxypuerarin
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one
RefChem:90458
3''-methoxypuerarin
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
110.52
TPSA
170.05
LogP / Solubility
WLOGP
0.39
MLOGP
0.38
Consensus LogP
0.26
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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