CAS RN: 1257408-55-1
Demethylagrimonolide 6-O-glucoside
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.20250908 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1257408-55-1
- Purity/Analytical Methods: >99.0%
1257408-55-1 / (3S)-8-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
Basic Information
CAS
1257408-55-1
Multi CAS
No
Molecular Formula
C23H26O10
Molecular Weight
462.400000
Exact Mass
462.152597
SMILES
C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C23H26O10/c24-10-17-19(27)20(28)21(29)23(33-17)32-15-8-12-7-14(31-22(30)18(12)16(26)9-15)6-3-11-1-4-13(25)5-2-11/h1-2,4-5,8-9,14,17,19-21,23-29H,3,6-7,10H2/t14-,17+,19+,20-,21+,23+/m0/s1
InChIKey
QGOYZOZLRJZGAK-XMFIXVCISA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
111.84
TPSA
166.14
LogP / Solubility
WLOGP
-0.01
MLOGP
0.02
XLogP3
1.9
Consensus LogP
0.64
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-5.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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