CAS RN: 106647-12-5
Trachelosiaside
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.20250128 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS106647-12-5
- Purity/Analytical Methods: >99.0%
106647-12-5 / 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
Trachelosiaside | (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one | orb1681555
Basic Information
CAS
106647-12-5
Multi CAS
Yes
Molecular Formula
C26H32O11
Molecular Weight
520.500000
Exact Mass
520.194462
SMILES
COC1=CC(=CC(=C1O)C2C(C(C(C(O2)CO)O)O)O)CC3C(COC3=O)CC4=CC(=C(C=C4)O)OC
InChI
InChI=1S/C26H32O11/c1-34-18-8-12(3-4-17(18)28)5-14-11-36-26(33)15(14)6-13-7-16(21(29)19(9-13)35-2)25-24(32)23(31)22(30)20(10-27)37-25/h3-4,7-9,14-15,20,22-25,27-32H,5-6,10-11H2,1-2H3/t14-,15+,20+,22+,23-,24+,25-/m0/s1
InChIKey
CZGFAWSPACXBMG-OKUUYLHOSA-N
Synonyms
Trachelosiaside
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
orb1681555
FS-10660
HY-133109
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
127.38
TPSA
175.37
LogP / Solubility
WLOGP
0.2
MLOGP
0.22
XLogP3
0.8
Consensus LogP
0.41
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-5.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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