![CAS 29913-71-1 2-Propen-1-one,1-[4-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-2-hydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29913-71-1.gif)
CAS RN: 29913-71-1
2-Propen-1-one,1-[4-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-2-hydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251229 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS29913-71-1
- Purity/Analytical Methods: >99.0%
29913-71-1 / (E)-1-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
29913-71-1
Multi CAS
Yes
Molecular Formula
C26H30O13
Molecular Weight
550.500000
Exact Mass
550.168641
InChI
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKey
NIZFPXZQERMCLE-KVFWHIKKSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
8
Molar refractivity
130.62
TPSA
215.83
LogP / Solubility
WLOGP
-1.36
MLOGP
-1.16
XLogP3
0.1
Consensus LogP
-0.81
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-7.05
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
8.5
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