CAS RN: 1661914-46-0
Taxilluside A
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.20251117 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1661914-46-0
- Purity/Analytical Methods: >99.0%
1661914-46-0 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Basic Information
CAS
1661914-46-0
Multi CAS
No
Molecular Formula
C18H24O10
Molecular Weight
400.400000
Exact Mass
400.136947
SMILES
CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
InChI
InChI=1S/C18H24O10/c1-4-18(2,3)28-17-15(24)14(23)13(22)11(27-17)7-26-16(25)8-5-9(19)12(21)10(20)6-8/h4-6,11,13-15,17,19-24H,1,7H2,2-3H3/t11-,13-,14+,15-,17+/m1/s1
InChIKey
ATAVXNWANYBNHL-AQFIFQLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
93.76
TPSA
166.14
LogP / Solubility
WLOGP
-0.25
MLOGP
-0.2
XLogP3
-0.2
Consensus LogP
-0.22
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-5.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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