CAS RN: 136832-00-3
“Swertianin 2-O-α-L-rhamnopyranosyl-(1→2)-β-D-xylopyranoside”
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.20260212 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS136832-00-3
- Purity/Analytical Methods: >99.0%
136832-00-3 / 2-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one
Basic Information
CAS
136832-00-3
Multi CAS
No
Molecular Formula
C25H28O14
Molecular Weight
552.500000
Exact Mass
552.147906
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C25H28O14/c1-8-17(28)21(32)22(33)24(36-8)39-23-18(29)11(27)7-35-25(23)38-13-4-3-12-16(19(13)30)20(31)15-10(26)5-9(34-2)6-14(15)37-12/h3-6,8,11,17-18,21-30,32-33H,7H2,1-2H3/t8-,11+,17-,18-,21+,22+,23+,24-,25-/m0/s1
InChIKey
FQLVPZRKLHQVFP-MMWSJNTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
14
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
14
H-bond donors
7
Molar refractivity
129.48
TPSA
217.97
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.81
XLogP3
-0.4
Consensus LogP
-0.72
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-6.77
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
9.5
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